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

C15H11N5S — CID 645125

IUPAC2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C15H11N5S/c16-8-10-21-15-19-18-14(12-5-4-9-17-11-12)20(15)13-6-2-1-3-7-13/h1-7,9,11H,10H2
InChIKeyAZIFAWJIMXGCPX-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.94
Rot. Bonds4

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

2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 645125) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID645125
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C15H11N5S/c16-8-10-21-15-19-18-14(12-5-4-9-17-11-12)20(15)13-6-2-1-3-7-13/h1-7,9,11H,10H2
InChIKeyAZIFAWJIMXGCPX-UHFFFAOYSA-N
XLogP2.94
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(5-(Benzylthio)-4-(4-bromophenyl)-4H-1,2,4-triazol-3-YL)pyridine
CID 1410239
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 662880
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
3-((2-Methylbenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 663009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 645125) is 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(-c2cccnc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is AZIFAWJIMXGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c16-8-10-21-15-19-18-14(12-5-4-9-17-11-12)20(15)13-6-2-1-3-7-13/h1-7,9,11H,10H2.
What are the key properties of 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 645125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).