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

C18H15ClN6OS2 — CID 18577168

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1nccs1
InChIInChI=1S/C18H15ClN6OS2/c19-14-5-3-13(4-6-14)11-15-22-23-18(25(15)24-8-1-2-9-24)28-12-16(26)21-17-20-7-10-27-17/h1-10H,11-12H2,(H,20,21,26)
InChIKeyWFJSKMTUDBYXMT-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.82
Rot. Bonds7

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

2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 18577168) has the molecular formula C18H15ClN6OS2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID18577168
Molecular FormulaC18H15ClN6OS2
Molecular Weight430.95 g/mol
Exact Mass430.04
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1nccs1
InChIInChI=1S/C18H15ClN6OS2/c19-14-5-3-13(4-6-14)11-15-22-23-18(25(15)24-8-1-2-9-24)28-12-16(26)21-17-20-7-10-27-17/h1-10H,11-12H2,(H,20,21,26)
InChIKeyWFJSKMTUDBYXMT-UHFFFAOYSA-N
XLogP3.82
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1085386
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18577166
2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 26842781
2-(1-benzylimidazol-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 847800
2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35688032
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 55205243
2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 7151018
2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 124530772
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17305261
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21164640
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 20865151

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 18577168) is 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1nccs1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WFJSKMTUDBYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS2/c19-14-5-3-13(4-6-14)11-15-22-23-18(25(15)24-8-1-2-9-24)28-12-16(26)21-17-20-7-10-27-17/h1-10H,11-12H2,(H,20,21,26).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 430.95 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18577168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).