(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C16H17FN4OS — CID 7252255

IUPAC(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](C#N)Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C16H17FN4OS/c1-11(9-18)23-16-20-19-15(12-4-6-13(17)7-5-12)21(16)10-14-3-2-8-22-14/h4-7,11,14H,2-3,8,10H2,1H3/t11-,14+/m1/s1
InChIKeyDKYPOPMUHOUZLG-RISCZKNCSA-N
MW332.40 g/mol
LogP3.27
Rot. Bonds5

About (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7252255) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7252255
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](C#N)Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C16H17FN4OS/c1-11(9-18)23-16-20-19-15(12-4-6-13(17)7-5-12)21(16)10-14-3-2-8-22-14/h4-7,11,14H,2-3,8,10H2,1H3/t11-,14+/m1/s1
InChIKeyDKYPOPMUHOUZLG-RISCZKNCSA-N
XLogP3.27
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41214700
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042
3-tert-butyl-5-[1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55551034
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 55546658
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42986725
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7252255) is (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is C[C@H](C#N)Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1.
What is the InChIKey of (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is DKYPOPMUHOUZLG-RISCZKNCSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-11(9-18)23-16-20-19-15(12-4-6-13(17)7-5-12)21(16)10-14-3-2-8-22-14/h4-7,11,14H,2-3,8,10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 332.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7252255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).