3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile

C10H8N4S — CID 5273664

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H8N4S/c11-5-8-2-1-3-9(4-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKeyUDWCKSSTLCUHHJ-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.97
Rot. Bonds3

About 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile

3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile (PubChem CID 5273664) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
PubChem CID5273664
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H8N4S/c11-5-8-2-1-3-9(4-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKeyUDWCKSSTLCUHHJ-UHFFFAOYSA-N
XLogP1.97
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile (CID 5273664) is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The InChIKey is UDWCKSSTLCUHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c11-5-8-2-1-3-9(4-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile has a molecular weight of 216.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 5273664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).