4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol

C7H13N3O — CID 54518153

IUPAC4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol
SMILESCc1ncn(CCCCO)n1
InChIInChI=1S/C7H13N3O/c1-7-8-6-10(9-7)4-2-3-5-11/h6,11H,2-5H2,1H3
InChIKeyYNVZNJXRISSGNF-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.36
Rot. Bonds4

About 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol

4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol (PubChem CID 54518153) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol
PubChem CID54518153
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol
SMILESCc1ncn(CCCCO)n1
InChIInChI=1S/C7H13N3O/c1-7-8-6-10(9-7)4-2-3-5-11/h6,11H,2-5H2,1H3
InChIKeyYNVZNJXRISSGNF-UHFFFAOYSA-N
XLogP0.36
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol?
The IUPAC name of 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol (CID 54518153) is 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol.
What is the SMILES notation for 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol?
The canonical SMILES for 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol is Cc1ncn(CCCCO)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol?
The InChIKey is YNVZNJXRISSGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-7-8-6-10(9-7)4-2-3-5-11/h6,11H,2-5H2,1H3.
What are the key properties of 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol?
4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol has a molecular weight of 155.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-triazol-1-yl)butan-1-ol is sourced from PubChem (CID 54518153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).