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

C27H20ClN5OS — CID 3168089

IUPAC2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20ClN5OS/c28-21-10-7-15-24(17-21)33-26(20-9-8-16-29-18-20)30-31-27(33)35-19-25(34)32(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-18H,19H2
InChIKeyHHCJQBRDGSAEBC-UHFFFAOYSA-N
MW498.01 g/mol
LogP6.44
Rot. Bonds7

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

2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 3168089) has the molecular formula C27H20ClN5OS and a molecular weight of 498.01 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID3168089
Molecular FormulaC27H20ClN5OS
Molecular Weight498.01 g/mol
Exact Mass497.11
IUPAC Name2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20ClN5OS/c28-21-10-7-15-24(17-21)33-26(20-9-8-16-29-18-20)30-31-27(33)35-19-25(34)32(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-18H,19H2
InChIKeyHHCJQBRDGSAEBC-UHFFFAOYSA-N
XLogP6.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821
4-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
CID 4226942
N-[2-(3-chlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39731190
(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16546253
3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1133335
N,N-bis(2-cyanoethyl)-2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30397808
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16552042
2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 3168828
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 29384626
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (CID 3168089) is 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is HHCJQBRDGSAEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5OS/c28-21-10-7-15-24(17-21)33-26(20-9-8-16-29-18-20)30-31-27(33)35-19-25(34)32(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-18H,19H2.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 498.01 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 3168089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).