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

C20H15Cl2N5OS — CID 18577144

IUPACN-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1-n1cccc1)Nc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N5OS/c21-15-8-2-1-7-14(15)19-24-25-20(27(19)26-11-5-6-12-26)29-13-18(28)23-17-10-4-3-9-16(17)22/h1-12H,13H2,(H,23,28)
InChIKeyKKMSOIYBOALNDW-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.10
Rot. Bonds6

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

N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18577144) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18577144
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC NameN-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1-n1cccc1)Nc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N5OS/c21-15-8-2-1-7-14(15)19-24-25-20(27(19)26-11-5-6-12-26)29-13-18(28)23-17-10-4-3-9-16(17)22/h1-12H,13H2,(H,23,28)
InChIKeyKKMSOIYBOALNDW-UHFFFAOYSA-N
XLogP5.10
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 16810720
N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843353
N-(2,4-dichlorophenyl)-2-[(5-pyridin-4-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843357
N-(2-benzylphenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41224060
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2042960
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4666373
N-(2-acetylphenyl)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7184055
N-(2-ethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566660
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2048319
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18577144) is N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2Cl)n1-n1cccc1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KKMSOIYBOALNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c21-15-8-2-1-7-14(15)19-24-25-20(27(19)26-11-5-6-12-26)29-13-18(28)23-17-10-4-3-9-16(17)22/h1-12H,13H2,(H,23,28).
What are the key properties of N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.35 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18577144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).