N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide

C13H17ClN4O2S — CID 72880285

IUPACN-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
SMILESCc1c(Cl)cccc1-n1ncnc1CCN(C)S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-10-11(14)5-4-6-12(10)18-13(15-9-16-18)7-8-17(2)21(3,19)20/h4-6,9H,7-8H2,1-3H3
InChIKeyACTWWIPOFJWVCW-UHFFFAOYSA-N
MW328.83 g/mol
LogP1.66
Rot. Bonds5

About N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 72880285) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID72880285
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC NameN-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
SMILESCc1c(Cl)cccc1-n1ncnc1CCN(C)S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-10-11(14)5-4-6-12(10)18-13(15-9-16-18)7-8-17(2)21(3,19)20/h4-6,9H,7-8H2,1-3H3
InChIKeyACTWWIPOFJWVCW-UHFFFAOYSA-N
XLogP1.66
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 97116515
4-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 31196224
1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
CID 784675
2-[1-(3-chloro-2-methylphenyl)-5-propan-2-ylpyrazol-4-yl]ethanamine
CID 95481921
[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]methanol
CID 82528154
2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine
CID 98022097
(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528130
[1-(3-chloro-2-methylphenyl)-5-ethylpyrazol-4-yl]methanamine
CID 82297300
N-(3-chloro-2-methylphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464461
2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 82091408
5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
CID 82298279
[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]methanamine
CID 82083524

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide (CID 72880285) is N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide is Cc1c(Cl)cccc1-n1ncnc1CCN(C)S(C)(=O)=O.
What is the InChIKey of N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is ACTWWIPOFJWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-10-11(14)5-4-6-12(10)18-13(15-9-16-18)7-8-17(2)21(3,19)20/h4-6,9H,7-8H2,1-3H3.
What are the key properties of N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 72880285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).