2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile

C19H17N5S — CID 38670268

IUPAC2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nnc(N)n2C2CC2)cc1
InChIInChI=1S/C19H17N5S/c20-11-15-3-1-2-4-17(15)14-7-5-13(6-8-14)12-25-19-23-22-18(21)24(19)16-9-10-16/h1-8,16H,9-10,12H2,(H2,21,22)
InChIKeyBOQMOIOUFRAAGK-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile

2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile (PubChem CID 38670268) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
PubChem CID38670268
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nnc(N)n2C2CC2)cc1
InChIInChI=1S/C19H17N5S/c20-11-15-3-1-2-4-17(15)14-7-5-13(6-8-14)12-25-19-23-22-18(21)24(19)16-9-10-16/h1-8,16H,9-10,12H2,(H2,21,22)
InChIKeyBOQMOIOUFRAAGK-UHFFFAOYSA-N
XLogP4.03
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
CID 24622900
2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile
CID 25324547
3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 39075758
2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 18227756
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 111536894
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201
4-cyclopropyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7637025
methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 38668655
2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 17466350
2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 31157026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile (CID 38670268) is 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CSc2nnc(N)n2C2CC2)cc1.
What is the InChIKey of 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is BOQMOIOUFRAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S/c20-11-15-3-1-2-4-17(15)14-7-5-13(6-8-14)12-25-19-23-22-18(21)24(19)16-9-10-16/h1-8,16H,9-10,12H2,(H2,21,22).
What are the key properties of 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 347.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 38670268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).