1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone

C19H16F2N4O2S — CID 160587964

IUPAC1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
SMILESCn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1C1(c2cccnc2)CC1
InChIInChI=1S/C19H16F2N4O2S/c1-25-17(19(4-5-19)12-3-2-6-22-9-12)23-24-18(25)28-16-13(20)7-11(8-14(16)21)15(27)10-26/h2-3,6-9,26H,4-5,10H2,1H3
InChIKeyVNXNRVZSWKSXAN-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.89
Rot. Bonds6

About 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone

1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone (PubChem CID 160587964) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
PubChem CID160587964
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
SMILESCn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1C1(c2cccnc2)CC1
InChIInChI=1S/C19H16F2N4O2S/c1-25-17(19(4-5-19)12-3-2-6-22-9-12)23-24-18(25)28-16-13(20)7-11(8-14(16)21)15(27)10-26/h2-3,6-9,26H,4-5,10H2,1H3
InChIKeyVNXNRVZSWKSXAN-UHFFFAOYSA-N
XLogP2.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone with MolForge

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Related Compounds

3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyridine
CID 59216151
3-(1-fluorocyclobutyl)pyridine
CID 158766896
1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 78827344
1-methyl-2-pyridin-3-ylpyrrolidine-2-carboxamide
CID 56964987
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764653
4-(difluoromethyl)-3-methyl-4-pyridin-3-yl-1,3-oxazolidin-2-one
CID 155385961
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8917191
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide
CID 95730960
1-methyl-4-pyridin-3-ylpiperidin-4-ol
CID 4172974
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366780
N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone (CID 160587964) is 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone is Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1C1(c2cccnc2)CC1.
What is the InChIKey of 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
The InChIKey is VNXNRVZSWKSXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c1-25-17(19(4-5-19)12-3-2-6-22-9-12)23-24-18(25)28-16-13(20)7-11(8-14(16)21)15(27)10-26/h2-3,6-9,26H,4-5,10H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone has a molecular weight of 402.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[4-methyl-5-(1-pyridin-3-ylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 160587964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).