2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C16H13N5OS — CID 648827

IUPAC2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(SCC#N)nnc2-c2cccnc2)cc1
InChIInChI=1S/C16H13N5OS/c1-22-14-6-4-13(5-7-14)21-15(12-3-2-9-18-11-12)19-20-16(21)23-10-8-17/h2-7,9,11H,10H2,1H3
InChIKeyVQGPHHXUPKGWDA-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.95
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 648827) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID648827
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(SCC#N)nnc2-c2cccnc2)cc1
InChIInChI=1S/C16H13N5OS/c1-22-14-6-4-13(5-7-14)21-15(12-3-2-9-18-11-12)19-20-16(21)23-10-8-17/h2-7,9,11H,10H2,1H3
InChIKeyVQGPHHXUPKGWDA-UHFFFAOYSA-N
XLogP2.95
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2613430
3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914
4-[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 1151001
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2609410
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 4596866
1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23831181

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 648827) is 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COc1ccc(-n2c(SCC#N)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is VQGPHHXUPKGWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-22-14-6-4-13(5-7-14)21-15(12-3-2-9-18-11-12)19-20-16(21)23-10-8-17/h2-7,9,11H,10H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 323.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 648827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).