1-[(2S)-2-methylbutyl]-1,2,4-triazole

C7H13N3 — CID 89197135

IUPAC1-[(2S)-2-methylbutyl]-1,2,4-triazole
SMILESCC[C@H](C)Cn1cncn1
InChIInChI=1S/C7H13N3/c1-3-7(2)4-10-6-8-5-9-10/h5-7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyQVEJOHSHAKGWQT-ZETCQYMHSA-N
MW139.20 g/mol
LogP1.32
Rot. Bonds3

About 1-[(2S)-2-methylbutyl]-1,2,4-triazole

1-[(2S)-2-methylbutyl]-1,2,4-triazole (PubChem CID 89197135) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-[(2S)-2-methylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2S)-2-methylbutyl]-1,2,4-triazole
PubChem CID89197135
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-[(2S)-2-methylbutyl]-1,2,4-triazole
SMILESCC[C@H](C)Cn1cncn1
InChIInChI=1S/C7H13N3/c1-3-7(2)4-10-6-8-5-9-10/h5-7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyQVEJOHSHAKGWQT-ZETCQYMHSA-N
XLogP1.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
1-(2,3-dimethylheptyl)-1,2,4-triazole
CID 126695073
1-(2-ethylhexyl)-1,2,4-triazole
CID 63811004
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
1-[2-(bromomethyl)pentyl]-1,2,4-triazole
CID 65011142
N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562960
1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 110911522
N-propyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 62041669
(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
CID 142091668
3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562608
1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 21249467
4-(1,2,4-triazol-1-yl)butane-1,3-dithiol
CID 57273121

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[(2S)-2-methylbutyl]-1,2,4-triazole (CID 89197135) is 1-[(2S)-2-methylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2S)-2-methylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2S)-2-methylbutyl]-1,2,4-triazole is CC[C@H](C)Cn1cncn1.
What is the InChIKey of 1-[(2S)-2-methylbutyl]-1,2,4-triazole?
The InChIKey is QVEJOHSHAKGWQT-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13N3/c1-3-7(2)4-10-6-8-5-9-10/h5-7H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of 1-[(2S)-2-methylbutyl]-1,2,4-triazole?
1-[(2S)-2-methylbutyl]-1,2,4-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylbutyl]-1,2,4-triazole is sourced from PubChem (CID 89197135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).