(2S)-2-methyl-3-(triazol-1-yl)propanenitrile

C6H8N4 — CID 170631739

IUPAC(2S)-2-methyl-3-(triazol-1-yl)propanenitrile
SMILESC[C@H](C#N)Cn1ccnn1
InChIInChI=1S/C6H8N4/c1-6(4-7)5-10-3-2-8-9-10/h2-3,6H,5H2,1H3/t6-/m1/s1
InChIKeyJVLCKJMXNSSQOF-ZCFIWIBFSA-N
MW136.16 g/mol
LogP0.44
Rot. Bonds2

About (2S)-2-methyl-3-(triazol-1-yl)propanenitrile

(2S)-2-methyl-3-(triazol-1-yl)propanenitrile (PubChem CID 170631739) has the molecular formula C6H8N4 and a molecular weight of 136.16 g/mol. Its IUPAC name is (2S)-2-methyl-3-(triazol-1-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-3-(triazol-1-yl)propanenitrile
PubChem CID170631739
Molecular FormulaC6H8N4
Molecular Weight136.16 g/mol
Exact Mass136.07
IUPAC Name(2S)-2-methyl-3-(triazol-1-yl)propanenitrile
SMILESC[C@H](C#N)Cn1ccnn1
InChIInChI=1S/C6H8N4/c1-6(4-7)5-10-3-2-8-9-10/h2-3,6H,5H2,1H3/t6-/m1/s1
InChIKeyJVLCKJMXNSSQOF-ZCFIWIBFSA-N
XLogP0.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-1-(triazol-1-yl)pentan-2-amine;hydrochloride
CID 170534885
2,3-bis(triazol-1-yl)propan-1-ol
CID 118272391
1,1-difluoro-3-(triazol-1-yl)propan-2-ol
CID 89310252
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
4-methyl-2-(propan-2-ylamino)-1-(triazol-1-yl)pentan-3-one
CID 159039120
2-methyl-N-[(2S)-3-methyl-1-(triazol-1-yl)butan-2-yl]propanamide
CID 176871295
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
triazol-1-ylmethanol
CID 15568557
(1R)-1-(2-methoxyphenyl)-2-(triazol-1-yl)ethanol
CID 178069278
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
2-sulfanyl-2-(triazol-1-yl)acetonitrile
CID 135340388
2-methyl-3-(2-oxo-1H-imidazol-3-yl)propanenitrile
CID 103124026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(triazol-1-yl)propanenitrile?
The IUPAC name of (2S)-2-methyl-3-(triazol-1-yl)propanenitrile (CID 170631739) is (2S)-2-methyl-3-(triazol-1-yl)propanenitrile.
What is the SMILES notation for (2S)-2-methyl-3-(triazol-1-yl)propanenitrile?
The canonical SMILES for (2S)-2-methyl-3-(triazol-1-yl)propanenitrile is C[C@H](C#N)Cn1ccnn1.
What is the InChIKey of (2S)-2-methyl-3-(triazol-1-yl)propanenitrile?
The InChIKey is JVLCKJMXNSSQOF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H8N4/c1-6(4-7)5-10-3-2-8-9-10/h2-3,6H,5H2,1H3/t6-/m1/s1.
What are the key properties of (2S)-2-methyl-3-(triazol-1-yl)propanenitrile?
(2S)-2-methyl-3-(triazol-1-yl)propanenitrile has a molecular weight of 136.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(triazol-1-yl)propanenitrile is sourced from PubChem (CID 170631739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).