(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

C17H19F2N3OS — CID 39023776

IUPAC(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESC[C@H](Sc1n[nH]c(CC2CCCC2)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N3OS/c1-10(16(23)12-6-7-13(18)14(19)9-12)24-17-20-15(21-22-17)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,20,21,22)/t10-/m0/s1
InChIKeyJRZOBBTUPDYMQV-JTQLQIEISA-N
MW351.42 g/mol
LogP4.18
Rot. Bonds6

About (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 39023776) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID39023776
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESC[C@H](Sc1n[nH]c(CC2CCCC2)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N3OS/c1-10(16(23)12-6-7-13(18)14(19)9-12)24-17-20-15(21-22-17)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,20,21,22)/t10-/m0/s1
InChIKeyJRZOBBTUPDYMQV-JTQLQIEISA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 18170027
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16587803
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 16587840
(2R)-N-(3-cyanothiophen-2-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 32540398
N-(3-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55508900
1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfanylpropan-1-one
CID 43218364
(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8634896
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 16570689
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16587832
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42952448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (CID 39023776) is (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is C[C@H](Sc1n[nH]c(CC2CCCC2)n1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is JRZOBBTUPDYMQV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-10(16(23)12-6-7-13(18)14(19)9-12)24-17-20-15(21-22-17)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,20,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 351.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 39023776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).