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

C13H13N5S — CID 39075758

IUPAC3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(N)n2C2CC2)c1
InChIInChI=1S/C13H13N5S/c14-7-9-2-1-3-10(6-9)8-19-13-17-16-12(15)18(13)11-4-5-11/h1-3,6,11H,4-5,8H2,(H2,15,16)
InChIKeyVGWPQUFOOAUDDI-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.36
Rot. Bonds4

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

3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 39075758) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID39075758
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(N)n2C2CC2)c1
InChIInChI=1S/C13H13N5S/c14-7-9-2-1-3-10(6-9)8-19-13-17-16-12(15)18(13)11-4-5-11/h1-3,6,11H,4-5,8H2,(H2,15,16)
InChIKeyVGWPQUFOOAUDDI-UHFFFAOYSA-N
XLogP2.36
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201
2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 38670268
3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42798446
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 38667321
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7416421
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 33342216
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 39075758) is 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(N)n2C2CC2)c1.
What is the InChIKey of 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is VGWPQUFOOAUDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-7-9-2-1-3-10(6-9)8-19-13-17-16-12(15)18(13)11-4-5-11/h1-3,6,11H,4-5,8H2,(H2,15,16).
What are the key properties of 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 39075758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).