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

C18H17FN4OS — CID 2478840

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

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

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 2478840) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID2478840
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4OS/c1-12(14-6-8-16(19)9-7-14)22-17(24)15-4-2-13(3-5-15)10-25-18-20-11-21-23-18/h2-9,11-12H,10H2,1H3,(H,22,24)(H,20,21,23)/t12-/m1/s1
InChIKeyFCWZZCMKIHCMNI-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-(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
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78777997
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785107
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-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
N-[1-(4-fluorophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 17435884
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 2478840) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is FCWZZCMKIHCMNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-12(14-6-8-16(19)9-7-14)22-17(24)15-4-2-13(3-5-15)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-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(1R)-1-(4-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-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 2478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).