N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H16Cl2N4O2S — CID 4266432

IUPACN-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2N4O2S/c22-14-5-3-6-15(11-14)24-19(28)13-30-21-26-25-20(17-8-1-2-9-18(17)23)27(21)12-16-7-4-10-29-16/h1-11H,12-13H2,(H,24,28)
InChIKeyCFNQPRYHJPTDCT-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.62
Rot. Bonds7

About N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4266432) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4266432
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC NameN-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2N4O2S/c22-14-5-3-6-15(11-14)24-19(28)13-30-21-26-25-20(17-8-1-2-9-18(17)23)27(21)12-16-7-4-10-29-16/h1-11H,12-13H2,(H,24,28)
InChIKeyCFNQPRYHJPTDCT-UHFFFAOYSA-N
XLogP5.62
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047315
N-(3-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213793
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565
N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975345
N-(4-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662687
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3327719

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4266432) is N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CFNQPRYHJPTDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c22-14-5-3-6-15(11-14)24-19(28)13-30-21-26-25-20(17-8-1-2-9-18(17)23)27(21)12-16-7-4-10-29-16/h1-11H,12-13H2,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.36 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4266432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).