N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide

C13H13N5O2S — CID 104774035

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cccc2ncccc12
InChIInChI=1S/C13H13N5O2S/c1-18(8-13-15-9-16-17-13)21(19,20)12-6-2-5-11-10(12)4-3-7-14-11/h2-7,9H,8H2,1H3,(H,15,16,17)
InChIKeyWIWAVDDYYWMFNK-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.17
Rot. Bonds4

About N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide (PubChem CID 104774035) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide
PubChem CID104774035
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cccc2ncccc12
InChIInChI=1S/C13H13N5O2S/c1-18(8-13-15-9-16-17-13)21(19,20)12-6-2-5-11-10(12)4-3-7-14-11/h2-7,9H,8H2,1H3,(H,15,16,17)
InChIKeyWIWAVDDYYWMFNK-UHFFFAOYSA-N
XLogP1.17
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide (CID 104774035) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1cccc2ncccc12.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide?
The InChIKey is WIWAVDDYYWMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-18(8-13-15-9-16-17-13)21(19,20)12-6-2-5-11-10(12)4-3-7-14-11/h2-7,9H,8H2,1H3,(H,15,16,17).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide has a molecular weight of 303.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide is sourced from PubChem (CID 104774035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).