5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide

C12H18N6O2S — CID 106013375

IUPAC5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)nc1
InChIInChI=1S/C12H18N6O2S/c1-2-5-13-6-10-3-4-12(14-7-10)21(19,20)17-8-11-15-9-16-18-11/h3-4,7,9,13,17H,2,5-6,8H2,1H3,(H,15,16,18)
InChIKeySFGMULIINMENGU-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.18
Rot. Bonds8

About 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide

5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide (PubChem CID 106013375) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
PubChem CID106013375
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)nc1
InChIInChI=1S/C12H18N6O2S/c1-2-5-13-6-10-3-4-12(14-7-10)21(19,20)17-8-11-15-9-16-18-11/h3-4,7,9,13,17H,2,5-6,8H2,1H3,(H,15,16,18)
InChIKeySFGMULIINMENGU-UHFFFAOYSA-N
XLogP0.18
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
N-[2-(dimethylamino)propyl]-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106017285
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106082285
1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 106013151
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013479
5-(propylaminomethyl)-N-(thian-4-yl)pyridine-2-sulfonamide
CID 106084462
5-(ethylaminomethyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-2-sulfonamide
CID 106051487
N-(2-butoxyethyl)-5-(ethylaminomethyl)pyridine-2-sulfonamide
CID 106017521
5-(ethylaminomethyl)-N-(3-propoxypropyl)pyridine-2-sulfonamide
CID 106074139
5-(ethylaminomethyl)-N-(3-methylsulfanylpropyl)pyridine-2-sulfonamide
CID 106066192
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735

Frequently Asked Questions

What is the IUPAC name of 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide?
The IUPAC name of 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide (CID 106013375) is 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide.
What is the SMILES notation for 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide?
The canonical SMILES for 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide is CCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)nc1.
What is the InChIKey of 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide?
The InChIKey is SFGMULIINMENGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-2-5-13-6-10-3-4-12(14-7-10)21(19,20)17-8-11-15-9-16-18-11/h3-4,7,9,13,17H,2,5-6,8H2,1H3,(H,15,16,18).
What are the key properties of 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide?
5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 106013375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).