3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide

C9H15N7O2S — CID 64517993

IUPAC3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCCc2ncn[nH]2)c(N)n1
InChIInChI=1S/C9H15N7O2S/c1-16-5-7(9(10)15-16)19(17,18)13-4-2-3-8-11-6-12-14-8/h5-6,13H,2-4H2,1H3,(H2,10,15)(H,11,12,14)
InChIKeySCVQFMXBAFCHAR-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.97
Rot. Bonds6

About 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide

3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide (PubChem CID 64517993) has the molecular formula C9H15N7O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
PubChem CID64517993
Molecular FormulaC9H15N7O2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCCc2ncn[nH]2)c(N)n1
InChIInChI=1S/C9H15N7O2S/c1-16-5-7(9(10)15-16)19(17,18)13-4-2-3-8-11-6-12-14-8/h5-6,13H,2-4H2,1H3,(H2,10,15)(H,11,12,14)
InChIKeySCVQFMXBAFCHAR-UHFFFAOYSA-N
XLogP-0.97
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
3-amino-1-methyl-N-octylpyrazole-4-sulfonamide
CID 115566064
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
3-amino-N-hex-5-ynyl-1-methylpyrazole-4-sulfonamide
CID 106208401
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
3-amino-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide
CID 106281103
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
3-amino-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 60808925
1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 106068103

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
The IUPAC name of 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide (CID 64517993) is 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCCc2ncn[nH]2)c(N)n1.
What is the InChIKey of 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
The InChIKey is SCVQFMXBAFCHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7O2S/c1-16-5-7(9(10)15-16)19(17,18)13-4-2-3-8-11-6-12-14-8/h5-6,13H,2-4H2,1H3,(H2,10,15)(H,11,12,14).
What are the key properties of 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide has a molecular weight of 285.33 g/mol, XLogP of -0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 64517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).