4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C10H12ClN5O2S — CID 61127767

IUPAC4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H12ClN5O2S/c1-16-6-13-15-10(16)5-14-19(17,18)9-3-2-7(12)4-8(9)11/h2-4,6,14H,5,12H2,1H3
InChIKeyNWTAIDPVEKLJDY-UHFFFAOYSA-N
MW301.76 g/mol
LogP0.53
Rot. Bonds4

About 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 61127767) has the molecular formula C10H12ClN5O2S and a molecular weight of 301.76 g/mol. Its IUPAC name is 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID61127767
Molecular FormulaC10H12ClN5O2S
Molecular Weight301.76 g/mol
Exact Mass301.04
IUPAC Name4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H12ClN5O2S/c1-16-6-13-15-10(16)5-14-19(17,18)9-3-2-7(12)4-8(9)11/h2-4,6,14H,5,12H2,1H3
InChIKeyNWTAIDPVEKLJDY-UHFFFAOYSA-N
XLogP0.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 61127767) is 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is NWTAIDPVEKLJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2S/c1-16-6-13-15-10(16)5-14-19(17,18)9-3-2-7(12)4-8(9)11/h2-4,6,14H,5,12H2,1H3.
What are the key properties of 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 301.76 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61127767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).