N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide

C18H18N4O2S — CID 138989499

IUPACN-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide
SMILESCCc1nc(-c2ccccc2NC(=O)c2ccc(S(C)=O)cc2)n[nH]1
InChIInChI=1S/C18H18N4O2S/c1-3-16-20-17(22-21-16)14-6-4-5-7-15(14)19-18(23)12-8-10-13(11-9-12)25(2)24/h4-11H,3H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeySQRWBHLUBCBLDB-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide

N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide (PubChem CID 138989499) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide.

Molecular Properties

Compound NameN-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide
PubChem CID138989499
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide
SMILESCCc1nc(-c2ccccc2NC(=O)c2ccc(S(C)=O)cc2)n[nH]1
InChIInChI=1S/C18H18N4O2S/c1-3-16-20-17(22-21-16)14-6-4-5-7-15(14)19-18(23)12-8-10-13(11-9-12)25(2)24/h4-11H,3H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeySQRWBHLUBCBLDB-UHFFFAOYSA-N
XLogP3.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzoate
CID 138989702
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 167970718
4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 146148764
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 138989490
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-6-sulfamoylpyridine-3-carboxamide
CID 154796060
2-cyano-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]pyridine-4-carboxamide
CID 138989696
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylindole-2-carboxamide
CID 138989491
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 167847284
4-(methanesulfonamido)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 86776880
4-(phenylsulfamoyl)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 47068379
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 167791700
3-(2-bromophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61276916

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide?
The IUPAC name of N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide (CID 138989499) is N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide.
What is the SMILES notation for N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide?
The canonical SMILES for N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide is CCc1nc(-c2ccccc2NC(=O)c2ccc(S(C)=O)cc2)n[nH]1.
What is the InChIKey of N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide?
The InChIKey is SQRWBHLUBCBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-16-20-17(22-21-16)14-6-4-5-7-15(14)19-18(23)12-8-10-13(11-9-12)25(2)24/h4-11H,3H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide?
N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide has a molecular weight of 354.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methylsulfinylbenzamide is sourced from PubChem (CID 138989499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).