N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

C18H18N4OS — CID 94483278

IUPACN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyBTJHNHKMMJBRLF-ZDUSSCGKSA-N
MW338.44 g/mol
LogP3.92
Rot. Bonds5

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (PubChem CID 94483278) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
PubChem CID94483278
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyBTJHNHKMMJBRLF-ZDUSSCGKSA-N
XLogP3.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 4842920
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 698446
N-(4-methylphenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzamide
CID 851613
N-(2-fluorophenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}benzamide
CID 977269
4-[[2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 2097090
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3658453
2-(1-methyltetrazol-5-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4556880
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
N-(3-acetylphenyl)-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233375
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 2515202

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (CID 94483278) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The InChIKey is BTJHNHKMMJBRLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 94483278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).