N-[4-(4-chlorophenoxy)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)

C87H73ClN20O8S4 — CID 159286996

IUPACN-[4-(4-chlorophenoxy)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)
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
InChIInChI=1S/3C22H19N5O2S.C21H16ClN5O2S/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;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/h3*2-13H,14H2,1H3,(H,24,28)(H,25,26,27);1-12H,13H2,(H,24,28)(H,25,26,27)
InChIKeyKZQFTAVVTVUYRV-UHFFFAOYSA-N
MW1690.39 g/mol
LogP19.14
Rot. Bonds28

About N-[4-(4-chlorophenoxy)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-(4-chlorophenoxy)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) (PubChem CID 159286996) has the molecular formula C87H73ClN20O8S4 and a molecular weight of 1690.39 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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide)
PubChem CID159286996
Molecular FormulaC87H73ClN20O8S4
Molecular Weight1690.39 g/mol
Exact Mass1688.45
IUPAC NameN-[4-(4-chlorophenoxy)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)
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
InChIInChI=1S/3C22H19N5O2S.C21H16ClN5O2S/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;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/h3*2-13H,14H2,1H3,(H,24,28)(H,25,26,27);1-12H,13H2,(H,24,28)(H,25,26,27)
InChIKeyKZQFTAVVTVUYRV-UHFFFAOYSA-N
XLogP19.14
TPSA371.16 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.39
LogP ≤ 519.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze N-[4-(4-chlorophenoxy)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) 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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide) (CID 159286996) is N-[4-(4-chlorophenoxy)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).
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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-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.
What is the InChIKey of N-[4-(4-chlorophenoxy)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)?
The InChIKey is KZQFTAVVTVUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H19N5O2S.C21H16ClN5O2S/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;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/h3*2-13H,14H2,1H3,(H,24,28)(H,25,26,27);1-12H,13H2,(H,24,28)(H,25,26,27).
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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide) has a molecular weight of 1690.39 g/mol, XLogP of 19.14, 28 rotatable bonds, 8 hydrogen bond donors, and 24 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;tris(N-[4-(4-methylphenoxy)phenyl]-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide) is sourced from PubChem (CID 159286996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).