(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C13H14N4S — CID 7714545

IUPAC(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C13H14N4S/c1-10(9-14)18-13-16-15-12(17(13)2)8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKeyJTMGZXOZNJFNEK-JTQLQIEISA-N
MW258.35 g/mol
LogP2.41
Rot. Bonds4

About (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 7714545) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID7714545
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C13H14N4S/c1-10(9-14)18-13-16-15-12(17(13)2)8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKeyJTMGZXOZNJFNEK-JTQLQIEISA-N
XLogP2.41
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7742536
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 130751902
(2S)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7278246
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 8601443
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 60626148
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7442745
(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7988866
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7147926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 7714545) is (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is C[C@@H](C#N)Sc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is JTMGZXOZNJFNEK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4S/c1-10(9-14)18-13-16-15-12(17(13)2)8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 258.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 7714545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).