(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H15ClF2N4OS — CID 7421035

IUPAC(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4OS/c1-10(17(26)22-15-8-7-13(21)9-14(15)19)27-18-24-23-16(25(18)2)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H,22,26)/t10-/m1/s1
InChIKeyUHDJQQKAGXIDBI-SNVBAGLBSA-N
MW408.86 g/mol
LogP4.53
Rot. Bonds5

About (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7421035) has the molecular formula C18H15ClF2N4OS and a molecular weight of 408.86 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7421035
Molecular FormulaC18H15ClF2N4OS
Molecular Weight408.86 g/mol
Exact Mass408.06
IUPAC Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4OS/c1-10(17(26)22-15-8-7-13(21)9-14(15)19)27-18-24-23-16(25(18)2)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H,22,26)/t10-/m1/s1
InChIKeyUHDJQQKAGXIDBI-SNVBAGLBSA-N
XLogP4.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78655227
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 78655237
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7298911
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7955087
(2R)-N-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895169
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2R)-N-(2-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615777
N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43029913
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7421035) is (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UHDJQQKAGXIDBI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15ClF2N4OS/c1-10(17(26)22-15-8-7-13(21)9-14(15)19)27-18-24-23-16(25(18)2)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H,22,26)/t10-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 408.86 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7421035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).