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

C10H13N5O2S — CID 104868500

IUPAC3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C10H13N5O2S/c1-15-7-12-10(14-15)6-13-18(16,17)9-4-2-3-8(11)5-9/h2-5,7,13H,6,11H2,1H3
InChIKeyXVOHDUUICDZITI-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.12
Rot. Bonds4

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

3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 104868500) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID104868500
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C10H13N5O2S/c1-15-7-12-10(14-15)6-13-18(16,17)9-4-2-3-8(11)5-9/h2-5,7,13H,6,11H2,1H3
InChIKeyXVOHDUUICDZITI-UHFFFAOYSA-N
XLogP-0.12
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883848
3-amino-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881991
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 114182887
5-(aminomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106093482
3-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 16795667
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
3-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 104868457
3-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80681451
3-amino-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 104868462
3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
5-(ethylaminomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106093591

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 104868500) is 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2cccc(N)c2)n1.
What is the InChIKey of 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is XVOHDUUICDZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-15-7-12-10(14-15)6-13-18(16,17)9-4-2-3-8(11)5-9/h2-5,7,13H,6,11H2,1H3.
What are the key properties of 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 267.31 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 104868500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).