2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide

C21H17ClN6OS — CID 16569788

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H17ClN6OS/c22-17-6-7-18(24-12-17)25-19(29)14-30-21-27-26-20(16-8-10-23-11-9-16)28(21)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,24,25,29)
InChIKeyZCMHJQSULIMHRH-UHFFFAOYSA-N
MW436.93 g/mol
LogP4.17
Rot. Bonds7

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (PubChem CID 16569788) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
PubChem CID16569788
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H17ClN6OS/c22-17-6-7-18(24-12-17)25-19(29)14-30-21-27-26-20(16-8-10-23-11-9-16)28(21)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,24,25,29)
InChIKeyZCMHJQSULIMHRH-UHFFFAOYSA-N
XLogP4.17
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2087701
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536222
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785464
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 2194923
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 653712
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303035
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730059
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 40622774

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (CID 16569788) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc(Cl)cn1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
The InChIKey is ZCMHJQSULIMHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6OS/c22-17-6-7-18(24-12-17)25-19(29)14-30-21-27-26-20(16-8-10-23-11-9-16)28(21)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,24,25,29).
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide has a molecular weight of 436.93 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is sourced from PubChem (CID 16569788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).