[4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid

C8H14N4O3 — CID 22715118

IUPAC[4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid
SMILESCn1ncnc1C(O)CCCNC(=O)O
InChIInChI=1S/C8H14N4O3/c1-12-7(10-5-11-12)6(13)3-2-4-9-8(14)15/h5-6,9,13H,2-4H2,1H3,(H,14,15)
InChIKeyXQGGFIDVTVPHPR-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.10
Rot. Bonds5

About [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid

[4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid (PubChem CID 22715118) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid.

Molecular Properties

Compound Name[4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid
PubChem CID22715118
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name[4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid
SMILESCn1ncnc1C(O)CCCNC(=O)O
InChIInChI=1S/C8H14N4O3/c1-12-7(10-5-11-12)6(13)3-2-4-9-8(14)15/h5-6,9,13H,2-4H2,1H3,(H,14,15)
InChIKeyXQGGFIDVTVPHPR-UHFFFAOYSA-N
XLogP-0.10
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid?
The IUPAC name of [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid (CID 22715118) is [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid.
What is the SMILES notation for [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid?
The canonical SMILES for [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid is Cn1ncnc1C(O)CCCNC(=O)O.
What is the InChIKey of [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid?
The InChIKey is XQGGFIDVTVPHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-12-7(10-5-11-12)6(13)3-2-4-9-8(14)15/h5-6,9,13H,2-4H2,1H3,(H,14,15).
What are the key properties of [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid?
[4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid has a molecular weight of 214.22 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamic acid is sourced from PubChem (CID 22715118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).