butyl N-(1H-1,2,4-triazol-5-yl)carbamate

C7H12N4O2 — CID 19172796

IUPACbutyl N-(1H-1,2,4-triazol-5-yl)carbamate
SMILESCCCCOC(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H12N4O2/c1-2-3-4-13-7(12)10-6-8-5-9-11-6/h5H,2-4H2,1H3,(H2,8,9,10,11,12)
InChIKeyQPCDXPGSXGZXEQ-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.15
Rot. Bonds4

About butyl N-(1H-1,2,4-triazol-5-yl)carbamate

butyl N-(1H-1,2,4-triazol-5-yl)carbamate (PubChem CID 19172796) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is butyl N-(1H-1,2,4-triazol-5-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(1H-1,2,4-triazol-5-yl)carbamate
PubChem CID19172796
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Namebutyl N-(1H-1,2,4-triazol-5-yl)carbamate
SMILESCCCCOC(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H12N4O2/c1-2-3-4-13-7(12)10-6-8-5-9-11-6/h5H,2-4H2,1H3,(H2,8,9,10,11,12)
InChIKeyQPCDXPGSXGZXEQ-UHFFFAOYSA-N
XLogP1.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.15
H-Bond Donors ≤ 52
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 butyl N-(1H-1,2,4-triazol-5-yl)carbamate?
The IUPAC name of butyl N-(1H-1,2,4-triazol-5-yl)carbamate (CID 19172796) is butyl N-(1H-1,2,4-triazol-5-yl)carbamate.
What is the SMILES notation for butyl N-(1H-1,2,4-triazol-5-yl)carbamate?
The canonical SMILES for butyl N-(1H-1,2,4-triazol-5-yl)carbamate is CCCCOC(=O)Nc1ncn[nH]1.
What is the InChIKey of butyl N-(1H-1,2,4-triazol-5-yl)carbamate?
The InChIKey is QPCDXPGSXGZXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-3-4-13-7(12)10-6-8-5-9-11-6/h5H,2-4H2,1H3,(H2,8,9,10,11,12).
What are the key properties of butyl N-(1H-1,2,4-triazol-5-yl)carbamate?
butyl N-(1H-1,2,4-triazol-5-yl)carbamate has a molecular weight of 184.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(1H-1,2,4-triazol-5-yl)carbamate is sourced from PubChem (CID 19172796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).