N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide

C11H15N5O2S — CID 154751918

IUPACN-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncn(Cc2ccncc2)n1
InChIInChI=1S/C11H15N5O2S/c1-2-7-19(17,18)15-11-13-9-16(14-11)8-10-3-5-12-6-4-10/h3-6,9H,2,7-8H2,1H3,(H,14,15)
InChIKeyNQBWZYWRVCVRPY-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.87
Rot. Bonds6

About N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide

N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide (PubChem CID 154751918) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide
PubChem CID154751918
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC NameN-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncn(Cc2ccncc2)n1
InChIInChI=1S/C11H15N5O2S/c1-2-7-19(17,18)15-11-13-9-16(14-11)8-10-3-5-12-6-4-10/h3-6,9H,2,7-8H2,1H3,(H,14,15)
InChIKeyNQBWZYWRVCVRPY-UHFFFAOYSA-N
XLogP0.87
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(phenylsulfonyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine
CID 969953
3-(methylthio)-1-[4-(trifluoromethyl)pyridin-2-yl]-1H-1,2,4-triazol-5-amine
CID 2746611
1-[(4-methylphenyl)sulfonyl]-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970935
N-benzyl-1-(methylsulfonyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-amine
CID 2979862
1H-1,2,4-Triazole-3-sulfonamide, 5-(4-pyridyl)-
CID 199769
1-(ethylsulfonyl)-N-(4-fluorobenzyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine
CID 3652908
2-{3-cyclopropyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazol-1-yl}pyridine
CID 50954617
2-[5-[(methylsulfonyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine
CID 50970750
2-{3-isobutyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazol-1-yl}pyridine
CID 50973417
4-{3-isopropyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
CID 50974992
N-{2-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
CID 50984783
2-methylsulfonyl-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 53500279

Frequently Asked Questions

What is the IUPAC name of N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide (CID 154751918) is N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncn(Cc2ccncc2)n1.
What is the InChIKey of N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide?
The InChIKey is NQBWZYWRVCVRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-2-7-19(17,18)15-11-13-9-16(14-11)8-10-3-5-12-6-4-10/h3-6,9H,2,7-8H2,1H3,(H,14,15).
What are the key properties of N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide?
N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 154751918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).