N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C18H17FN4OS — CID 92814322

IUPACN-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(F)c1
InChIInChI=1S/C18H17FN4OS/c1-12(15-3-2-4-16(19)9-15)22-17(24)14-7-5-13(6-8-14)10-25-18-20-11-21-23-18/h2-9,11-12H,10H2,1H3,(H,22,24)(H,20,21,23)/t12-/m1/s1
InChIKeyAXVHMPKZJFVKRZ-GFCCVEGCSA-N
MW356.43 g/mol
LogP3.73
Rot. Bonds6

About N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 92814322) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID92814322
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(F)c1
InChIInChI=1S/C18H17FN4OS/c1-12(15-3-2-4-16(19)9-15)22-17(24)14-7-5-13(6-8-14)10-25-18-20-11-21-23-18/h2-9,11-12H,10H2,1H3,(H,22,24)(H,20,21,23)/t12-/m1/s1
InChIKeyAXVHMPKZJFVKRZ-GFCCVEGCSA-N
XLogP3.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78777997
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
4-(aminomethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 81366240
4-(chloromethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 81364892
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-[1-(3-fluorophenyl)ethyl]-4-iodobenzamide
CID 47098593
N-[1-(3-fluorophenyl)ethyl]-4-sulfanylbenzamide
CID 107025556
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
N-[1-(3-fluorophenyl)ethyl]-1H-indazole-6-carboxamide
CID 60715179

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 92814322) is N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(F)c1.
What is the InChIKey of N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is AXVHMPKZJFVKRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-12(15-3-2-4-16(19)9-15)22-17(24)14-7-5-13(6-8-14)10-25-18-20-11-21-23-18/h2-9,11-12H,10H2,1H3,(H,22,24)(H,20,21,23)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 356.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 92814322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).