(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate

C9H12N4O3S — CID 95563996

IUPAC(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate
SMILESCc1ccc2c(c1)nnn2OS(=O)(=O)N(C)C
InChIInChI=1S/C9H12N4O3S/c1-7-4-5-9-8(6-7)10-11-13(9)16-17(14,15)12(2)3/h4-6H,1-3H3
InChIKeyLHXVWSKUCSHEBR-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.03
Rot. Bonds3

About (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate

(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate (PubChem CID 95563996) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate.

Molecular Properties

Compound Name(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate
PubChem CID95563996
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate
SMILESCc1ccc2c(c1)nnn2OS(=O)(=O)N(C)C
InChIInChI=1S/C9H12N4O3S/c1-7-4-5-9-8(6-7)10-11-13(9)16-17(14,15)12(2)3/h4-6H,1-3H3
InChIKeyLHXVWSKUCSHEBR-UHFFFAOYSA-N
XLogP-0.03
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate 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 (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate?
The IUPAC name of (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate (CID 95563996) is (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate.
What is the SMILES notation for (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate?
The canonical SMILES for (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate is Cc1ccc2c(c1)nnn2OS(=O)(=O)N(C)C.
What is the InChIKey of (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate?
The InChIKey is LHXVWSKUCSHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-7-4-5-9-8(6-7)10-11-13(9)16-17(14,15)12(2)3/h4-6H,1-3H3.
What are the key properties of (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate?
(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate has a molecular weight of 256.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate is sourced from PubChem (CID 95563996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).