2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H10N6O2S — CID 64897423

IUPAC2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(N)c1
InChIInChI=1S/C10H10N6O2S/c11-4-7-1-2-9(8(12)3-7)19(17,18)15-5-10-13-6-14-16-10/h1-3,6,15H,5,12H2,(H,13,14,16)
InChIKeyAMLMUEAKKUORGB-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.26
Rot. Bonds4

About 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64897423) has the molecular formula C10H10N6O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64897423
Molecular FormulaC10H10N6O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(N)c1
InChIInChI=1S/C10H10N6O2S/c11-4-7-1-2-9(8(12)3-7)19(17,18)15-5-10-13-6-14-16-10/h1-3,6,15H,5,12H2,(H,13,14,16)
InChIKeyAMLMUEAKKUORGB-UHFFFAOYSA-N
XLogP-0.26
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61113449
2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 64899567
2-amino-4-cyano-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 64897437
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-cyanobenzenesulfonamide
CID 64899350
3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 79889488
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64523571
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64897423) is 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(N)c1.
What is the InChIKey of 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is AMLMUEAKKUORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2S/c11-4-7-1-2-9(8(12)3-7)19(17,18)15-5-10-13-6-14-16-10/h1-3,6,15H,5,12H2,(H,13,14,16).
What are the key properties of 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 278.30 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64897423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).