2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

C11H14ClN5O2S — CID 64517997

IUPAC2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESNc1cc(Cl)ccc1S(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C11H14ClN5O2S/c12-8-3-4-10(9(13)6-8)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5,13H2,(H,14,15,17)
InChIKeyGEFVNDRPZHCFLY-UHFFFAOYSA-N
MW315.79 g/mol
LogP0.95
Rot. Bonds6

About 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 64517997) has the molecular formula C11H14ClN5O2S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID64517997
Molecular FormulaC11H14ClN5O2S
Molecular Weight315.79 g/mol
Exact Mass315.06
IUPAC Name2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESNc1cc(Cl)ccc1S(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C11H14ClN5O2S/c12-8-3-4-10(9(13)6-8)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5,13H2,(H,14,15,17)
InChIKeyGEFVNDRPZHCFLY-UHFFFAOYSA-N
XLogP0.95
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531882
3-amino-2-bromo-5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64519149
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
2-amino-4-chloro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333180
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 64517993
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
2-amino-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345872

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 64517997) is 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is Nc1cc(Cl)ccc1S(=O)(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is GEFVNDRPZHCFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2S/c12-8-3-4-10(9(13)6-8)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5,13H2,(H,14,15,17).
What are the key properties of 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 315.79 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 64517997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).