N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C129H106ClFN30O12S6 — CID 159031067

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Oc2ccc(F)cc2)cc1.O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/3C22H19N5O2S.C21H16ClN5O2S.C21H16FN5O2S.C21H17N5O2S/c3*1-15-4-8-18(9-5-15)29-19-10-6-17(7-11-19)24-20(28)14-30-22-25-21(26-27-22)16-3-2-12-23-13-16;2*22-15-3-7-17(8-4-15)29-18-9-5-16(6-10-18)24-19(28)13-30-21-25-20(26-27-21)14-2-1-11-23-12-14;27-19(14-29-21-24-20(25-26-21)15-10-12-22-13-11-15)23-16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h3*2-13H,14H2,1H3,(H,24,28)(H,25,26,27);2*1-12H,13H2,(H,24,28)(H,25,26,27);1-13H,14H2,(H,23,27)(H,24,25,26)
InChIKeyJUWVCWUPWZAKQN-UHFFFAOYSA-N
MW2515.32 g/mol
LogP28.06
Rot. Bonds42

About N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 159031067) has the molecular formula C129H106ClFN30O12S6 and a molecular weight of 2515.32 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID159031067
Molecular FormulaC129H106ClFN30O12S6
Molecular Weight2515.32 g/mol
Exact Mass2512.66
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Oc2ccc(F)cc2)cc1.O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/3C22H19N5O2S.C21H16ClN5O2S.C21H16FN5O2S.C21H17N5O2S/c3*1-15-4-8-18(9-5-15)29-19-10-6-17(7-11-19)24-20(28)14-30-22-25-21(26-27-22)16-3-2-12-23-13-16;2*22-15-3-7-17(8-4-15)29-18-9-5-16(6-10-18)24-19(28)13-30-21-25-20(26-27-21)14-2-1-11-23-12-14;27-19(14-29-21-24-20(25-26-21)15-10-12-22-13-11-15)23-16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h3*2-13H,14H2,1H3,(H,24,28)(H,25,26,27);2*1-12H,13H2,(H,24,28)(H,25,26,27);1-13H,14H2,(H,23,27)(H,24,25,26)
InChIKeyJUWVCWUPWZAKQN-UHFFFAOYSA-N
XLogP28.06
TPSA556.74 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.32
LogP ≤ 528.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 159031067) is N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(-c4cccnc4)n3)cc2)cc1.O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Oc2ccc(F)cc2)cc1.O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JUWVCWUPWZAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H19N5O2S.C21H16ClN5O2S.C21H16FN5O2S.C21H17N5O2S/c3*1-15-4-8-18(9-5-15)29-19-10-6-17(7-11-19)24-20(28)14-30-22-25-21(26-27-22)16-3-2-12-23-13-16;2*22-15-3-7-17(8-4-15)29-18-9-5-16(6-10-18)24-19(28)13-30-21-25-20(26-27-21)14-2-1-11-23-12-14;27-19(14-29-21-24-20(25-26-21)15-10-12-22-13-11-15)23-16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h3*2-13H,14H2,1H3,(H,24,28)(H,25,26,27);2*1-12H,13H2,(H,24,28)(H,25,26,27);1-13H,14H2,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 2515.32 g/mol, XLogP of 28.06, 42 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;N-[4-(4-fluorophenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide);N-(4-phenoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 159031067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).