N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C19H20N4OS — CID 24594477

IUPACN-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C19H20N4OS/c1-13-5-3-4-6-17(13)14(2)22-18(24)16-9-7-15(8-10-16)11-25-19-20-12-21-23-19/h3-10,12,14H,11H2,1-2H3,(H,22,24)(H,20,21,23)
InChIKeyFVYUMNIUNMAWSO-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.90
Rot. Bonds6

About N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 24594477) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID24594477
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C19H20N4OS/c1-13-5-3-4-6-17(13)14(2)22-18(24)16-9-7-15(8-10-16)11-25-19-20-12-21-23-19/h3-10,12,14H,11H2,1-2H3,(H,22,24)(H,20,21,23)
InChIKeyFVYUMNIUNMAWSO-UHFFFAOYSA-N
XLogP3.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78777997
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 92814322
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
4-(chloromethyl)-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 81375390
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51156929
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 24594477) is N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1ccccc1C(C)NC(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is FVYUMNIUNMAWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-5-3-4-6-17(13)14(2)22-18(24)16-9-7-15(8-10-16)11-25-19-20-12-21-23-19/h3-10,12,14H,11H2,1-2H3,(H,22,24)(H,20,21,23).
What are the key properties of N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 352.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 24594477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).