3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide

C12H17N5O3S — CID 66270952

IUPAC3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2cn(CCO)nn2)cccc1S(N)(=O)=O
InChIInChI=1S/C12H17N5O3S/c1-9-11(3-2-4-12(9)21(13,19)20)14-7-10-8-17(5-6-18)16-15-10/h2-4,8,14,18H,5-7H2,1H3,(H2,13,19,20)
InChIKeyGPIAIMPNWZQOOM-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.16
Rot. Bonds6

About 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide

3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide (PubChem CID 66270952) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide
PubChem CID66270952
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2cn(CCO)nn2)cccc1S(N)(=O)=O
InChIInChI=1S/C12H17N5O3S/c1-9-11(3-2-4-12(9)21(13,19)20)14-7-10-8-17(5-6-18)16-15-10/h2-4,8,14,18H,5-7H2,1H3,(H2,13,19,20)
InChIKeyGPIAIMPNWZQOOM-UHFFFAOYSA-N
XLogP-0.16
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide (CID 66270952) is 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide is Cc1c(NCc2cn(CCO)nn2)cccc1S(N)(=O)=O.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
The InChIKey is GPIAIMPNWZQOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-9-11(3-2-4-12(9)21(13,19)20)14-7-10-8-17(5-6-18)16-15-10/h2-4,8,14,18H,5-7H2,1H3,(H2,13,19,20).
What are the key properties of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide has a molecular weight of 311.37 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 66270952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).