4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C18H19N5O2S — CID 72843098

IUPAC4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CC3CC3)nc2Cc2cccnc2)cc1
InChIInChI=1S/C18H19N5O2S/c19-26(24,25)16-7-5-15(6-8-16)23-18(11-14-2-1-9-20-12-14)21-17(22-23)10-13-3-4-13/h1-2,5-9,12-13H,3-4,10-11H2,(H2,19,24,25)
InChIKeyMXSODNMZTHGWTH-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.85
Rot. Bonds6

About 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 72843098) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID72843098
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CC3CC3)nc2Cc2cccnc2)cc1
InChIInChI=1S/C18H19N5O2S/c19-26(24,25)16-7-5-15(6-8-16)23-18(11-14-2-1-9-20-12-14)21-17(22-23)10-13-3-4-13/h1-2,5-9,12-13H,3-4,10-11H2,(H2,19,24,25)
InChIKeyMXSODNMZTHGWTH-UHFFFAOYSA-N
XLogP1.85
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 72843098) is 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(CC3CC3)nc2Cc2cccnc2)cc1.
What is the InChIKey of 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is MXSODNMZTHGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c19-26(24,25)16-7-5-15(6-8-16)23-18(11-14-2-1-9-20-12-14)21-17(22-23)10-13-3-4-13/h1-2,5-9,12-13H,3-4,10-11H2,(H2,19,24,25).
What are the key properties of 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 369.45 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 72843098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).