1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide

C12H17N5O2S — CID 64517241

IUPAC1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C12H17N5O2S/c13-11-4-1-3-10(7-11)8-20(18,19)16-6-2-5-12-14-9-15-17-12/h1,3-4,7,9,16H,2,5-6,8,13H2,(H,14,15,17)
InChIKeyHKUJRUUDDQXYCU-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.44
Rot. Bonds7

About 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide

1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (PubChem CID 64517241) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
PubChem CID64517241
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C12H17N5O2S/c13-11-4-1-3-10(7-11)8-20(18,19)16-6-2-5-12-14-9-15-17-12/h1,3-4,7,9,16H,2,5-6,8,13H2,(H,14,15,17)
InChIKeyHKUJRUUDDQXYCU-UHFFFAOYSA-N
XLogP0.44
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.44
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

1-(3-aminophenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]methanesulfonamide
CID 62040239
3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 80503815
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64523562
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
2-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 79579379
1-(3-aminophenyl)-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 60914931
1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 106013300
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532096
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
CID 43256176

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (CID 64517241) is 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is Nc1cccc(CS(=O)(=O)NCCCc2ncn[nH]2)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The InChIKey is HKUJRUUDDQXYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c13-11-4-1-3-10(7-11)8-20(18,19)16-6-2-5-12-14-9-15-17-12/h1,3-4,7,9,16H,2,5-6,8,13H2,(H,14,15,17).
What are the key properties of 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is sourced from PubChem (CID 64517241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).