2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

C22H24N4OS — CID 46826469

IUPAC2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Sc2nnc(-c3cccnc3)n2C2CC2)cc1C
InChIInChI=1S/C22H24N4OS/c1-13-10-15(3)19(11-14(13)2)20(27)16(4)28-22-25-24-21(26(22)18-7-8-18)17-6-5-9-23-12-17/h5-6,9-12,16,18H,7-8H2,1-4H3
InChIKeyIQDDMPWZNPSQCB-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.96
Rot. Bonds6

About 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 46826469) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID46826469
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Sc2nnc(-c3cccnc3)n2C2CC2)cc1C
InChIInChI=1S/C22H24N4OS/c1-13-10-15(3)19(11-14(13)2)20(27)16(4)28-22-25-24-21(26(22)18-7-8-18)17-6-5-9-23-12-17/h5-6,9-12,16,18H,7-8H2,1-4H3
InChIKeyIQDDMPWZNPSQCB-UHFFFAOYSA-N
XLogP4.96
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 40972490
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 8917284
(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997803
(2R)-N-cycloheptyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997902
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 22107877
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 46625755
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46625131
(2R)-N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8917491
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8918284
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylphenyl)propan-1-one
CID 8878840
4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41103064

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (CID 46826469) is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)C(C)Sc2nnc(-c3cccnc3)n2C2CC2)cc1C.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is IQDDMPWZNPSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-13-10-15(3)19(11-14(13)2)20(27)16(4)28-22-25-24-21(26(22)18-7-8-18)17-6-5-9-23-12-17/h5-6,9-12,16,18H,7-8H2,1-4H3.
What are the key properties of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 392.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 46826469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).