4-(1,2,4-triazol-4-yl)butan-2-ol

C6H11N3O — CID 12888390

IUPAC4-(1,2,4-triazol-4-yl)butan-2-ol
SMILESCC(O)CCn1cnnc1
InChIInChI=1S/C6H11N3O/c1-6(10)2-3-9-4-7-8-5-9/h4-6,10H,2-3H2,1H3
InChIKeyBRNZSKKHDNAEKF-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.05
Rot. Bonds3

About 4-(1,2,4-triazol-4-yl)butan-2-ol

4-(1,2,4-triazol-4-yl)butan-2-ol (PubChem CID 12888390) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-(1,2,4-triazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name4-(1,2,4-triazol-4-yl)butan-2-ol
PubChem CID12888390
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name4-(1,2,4-triazol-4-yl)butan-2-ol
SMILESCC(O)CCn1cnnc1
InChIInChI=1S/C6H11N3O/c1-6(10)2-3-9-4-7-8-5-9/h4-6,10H,2-3H2,1H3
InChIKeyBRNZSKKHDNAEKF-UHFFFAOYSA-N
XLogP0.05
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-4-yl)butan-2-ol?
The IUPAC name of 4-(1,2,4-triazol-4-yl)butan-2-ol (CID 12888390) is 4-(1,2,4-triazol-4-yl)butan-2-ol.
What is the SMILES notation for 4-(1,2,4-triazol-4-yl)butan-2-ol?
The canonical SMILES for 4-(1,2,4-triazol-4-yl)butan-2-ol is CC(O)CCn1cnnc1.
What is the InChIKey of 4-(1,2,4-triazol-4-yl)butan-2-ol?
The InChIKey is BRNZSKKHDNAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-6(10)2-3-9-4-7-8-5-9/h4-6,10H,2-3H2,1H3.
What are the key properties of 4-(1,2,4-triazol-4-yl)butan-2-ol?
4-(1,2,4-triazol-4-yl)butan-2-ol has a molecular weight of 141.17 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-4-yl)butan-2-ol is sourced from PubChem (CID 12888390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).