4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

C19H18ClN5O2S — CID 40568659

IUPAC4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-24(2)18(27)13-6-8-15(9-7-13)22-17(26)11-28-19-23-21-12-25(19)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H,22,26)
InChIKeyMNEXJUMMHRRYFW-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.35
Rot. Bonds6

About 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 40568659) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID40568659
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-24(2)18(27)13-6-8-15(9-7-13)22-17(26)11-28-19-23-21-12-25(19)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H,22,26)
InChIKeyMNEXJUMMHRRYFW-UHFFFAOYSA-N
XLogP3.35
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 86923810
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 32578422
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55545825
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (CID 40568659) is 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is MNEXJUMMHRRYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-24(2)18(27)13-6-8-15(9-7-13)22-17(26)11-28-19-23-21-12-25(19)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H,22,26).
What are the key properties of 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 415.91 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 40568659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).