(3S)-3-(benzotriazol-1-yl)butan-1-ol

C10H13N3O — CID 102325183

IUPAC(3S)-3-(benzotriazol-1-yl)butan-1-ol
SMILESC[C@@H](CCO)n1nnc2ccccc21
InChIInChI=1S/C10H13N3O/c1-8(6-7-14)13-10-5-3-2-4-9(10)11-12-13/h2-5,8,14H,6-7H2,1H3/t8-/m0/s1
InChIKeyNLLPOJYHQQIVNB-QMMMGPOBSA-N
MW191.23 g/mol
LogP1.37
Rot. Bonds3

About (3S)-3-(benzotriazol-1-yl)butan-1-ol

(3S)-3-(benzotriazol-1-yl)butan-1-ol (PubChem CID 102325183) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-3-(benzotriazol-1-yl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-(benzotriazol-1-yl)butan-1-ol
PubChem CID102325183
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(3S)-3-(benzotriazol-1-yl)butan-1-ol
SMILESC[C@@H](CCO)n1nnc2ccccc21
InChIInChI=1S/C10H13N3O/c1-8(6-7-14)13-10-5-3-2-4-9(10)11-12-13/h2-5,8,14H,6-7H2,1H3/t8-/m0/s1
InChIKeyNLLPOJYHQQIVNB-QMMMGPOBSA-N
XLogP1.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
N-[2-(benzotriazol-1-yl)propyl]pentan-3-amine
CID 62561970
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one
CID 3812002
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzotriazol-1-yl)butan-1-ol?
The IUPAC name of (3S)-3-(benzotriazol-1-yl)butan-1-ol (CID 102325183) is (3S)-3-(benzotriazol-1-yl)butan-1-ol.
What is the SMILES notation for (3S)-3-(benzotriazol-1-yl)butan-1-ol?
The canonical SMILES for (3S)-3-(benzotriazol-1-yl)butan-1-ol is C[C@@H](CCO)n1nnc2ccccc21.
What is the InChIKey of (3S)-3-(benzotriazol-1-yl)butan-1-ol?
The InChIKey is NLLPOJYHQQIVNB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8(6-7-14)13-10-5-3-2-4-9(10)11-12-13/h2-5,8,14H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-(benzotriazol-1-yl)butan-1-ol?
(3S)-3-(benzotriazol-1-yl)butan-1-ol has a molecular weight of 191.23 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzotriazol-1-yl)butan-1-ol is sourced from PubChem (CID 102325183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).