N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide

C17H16N4O2S — CID 95770554

IUPACN-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
SMILESO=C(Nc1cccc(C[S@@](=O)Cc2ccccc2)c1)c1cn[nH]n1
InChIInChI=1S/C17H16N4O2S/c22-17(16-10-18-21-20-16)19-15-8-4-7-14(9-15)12-24(23)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,19,22)(H,18,20,21)/t24-/m0/s1
InChIKeyJAUOZYKFVQEGKL-DEOSSOPVSA-N
MW340.41 g/mol
LogP2.51
Rot. Bonds6

About N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide

N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide (PubChem CID 95770554) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
PubChem CID95770554
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
SMILESO=C(Nc1cccc(C[S@@](=O)Cc2ccccc2)c1)c1cn[nH]n1
InChIInChI=1S/C17H16N4O2S/c22-17(16-10-18-21-20-16)19-15-8-4-7-14(9-15)12-24(23)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,19,22)(H,18,20,21)/t24-/m0/s1
InChIKeyJAUOZYKFVQEGKL-DEOSSOPVSA-N
XLogP2.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)phenyl]-2H-triazole-4-carboxamide
CID 63283245
N-(3-iodophenyl)-2H-triazole-4-carboxamide
CID 47338141
4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 122146145
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
N-[3-(sulfamoylamino)phenyl]-2H-triazole-4-carboxamide
CID 113226196
N-benzyl-2H-triazole-4-carboxamide
CID 47334751
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628832
N-[3-[[(R)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628833
N-[3-[methyl(propan-2-yl)amino]phenyl]-2H-triazole-4-carboxamide
CID 56785425
N-(3,4-dimethylphenyl)-2H-triazole-4-carboxamide
CID 47334767
N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 86961400

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide (CID 95770554) is N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide is O=C(Nc1cccc(C[S@@](=O)Cc2ccccc2)c1)c1cn[nH]n1.
What is the InChIKey of N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide?
The InChIKey is JAUOZYKFVQEGKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-17(16-10-18-21-20-16)19-15-8-4-7-14(9-15)12-24(23)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,19,22)(H,18,20,21)/t24-/m0/s1.
What are the key properties of N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide?
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 95770554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).