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

C7H12N4O2 — CID 61215415

IUPAC2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate
SMILESCC(C)COC(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H12N4O2/c1-5(2)3-13-7(12)10-6-8-4-9-11-6/h4-5H,3H2,1-2H3,(H2,8,9,10,11,12)
InChIKeyBHDNLJBRDQISED-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.01
Rot. Bonds3

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

2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate (PubChem CID 61215415) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate
PubChem CID61215415
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate
SMILESCC(C)COC(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H12N4O2/c1-5(2)3-13-7(12)10-6-8-4-9-11-6/h4-5H,3H2,1-2H3,(H2,8,9,10,11,12)
InChIKeyBHDNLJBRDQISED-UHFFFAOYSA-N
XLogP1.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate (CID 61215415) is 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate is CC(C)COC(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate?
The InChIKey is BHDNLJBRDQISED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-5(2)3-13-7(12)10-6-8-4-9-11-6/h4-5H,3H2,1-2H3,(H2,8,9,10,11,12).
What are the key properties of 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate?
2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate has a molecular weight of 184.20 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(1H-1,2,4-triazol-5-yl)carbamate is sourced from PubChem (CID 61215415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).