N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide

C16H14N6O2S — CID 137499815

IUPACN-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIInChI=1S/C16H14N6O2S/c17-7-10-19-25(23,24)15-3-1-14(2-4-15)16-12-22(21-20-16)11-13-5-8-18-9-6-13/h1-6,8-9,12,19H,10-11H2
InChIKeyIXSOMZXBGNXAKZ-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.19
Rot. Bonds6

About N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide

N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide (PubChem CID 137499815) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide
PubChem CID137499815
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC NameN-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIInChI=1S/C16H14N6O2S/c17-7-10-19-25(23,24)15-3-1-14(2-4-15)16-12-22(21-20-16)11-13-5-8-18-9-6-13/h1-6,8-9,12,19H,10-11H2
InChIKeyIXSOMZXBGNXAKZ-UHFFFAOYSA-N
XLogP1.19
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Vonoprazan
CID 15981397
4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
4-Methyl-N-pyridin-3-YL-benzenesulfonamide
CID 757406
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 155521368
4-(4-phenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577800
1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 25002632
N-methyl-1-[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 25002636
3-[1-(Benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile
CID 25007651
4-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577804
N-methyl-1-(5-phenyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methanamine;dihydrochloride
CID 57522264
N-methyl-1-[1-[(6-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
CID 57522479
5-({4-[(Methylamino)methyl]-2-phenyl-1H-pyrrol-1-yl}sulfonyl)pyridine-2-carbonitrile hydrochloride
CID 57522481

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide (CID 137499815) is N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide is N#CCNS(=O)(=O)c1ccc(-c2cn(Cc3ccncc3)nn2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
The InChIKey is IXSOMZXBGNXAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c17-7-10-19-25(23,24)15-3-1-14(2-4-15)16-12-22(21-20-16)11-13-5-8-18-9-6-13/h1-6,8-9,12,19H,10-11H2.
What are the key properties of N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide has a molecular weight of 354.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 137499815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).