3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine

C16H13ClF3N5S — CID 55465351

IUPAC3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCCCn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C16H13ClF3N5S/c1-2-7-25-13(10-3-5-21-6-4-10)23-24-15(25)26-14-12(17)8-11(9-22-14)16(18,19)20/h3-6,8-9H,2,7H2,1H3
InChIKeyQYDFSWFXJRFBJE-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.97
Rot. Bonds5

About 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 55465351) has the molecular formula C16H13ClF3N5S and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID55465351
Molecular FormulaC16H13ClF3N5S
Molecular Weight399.83 g/mol
Exact Mass399.05
IUPAC Name3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCCCn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C16H13ClF3N5S/c1-2-7-25-13(10-3-5-21-6-4-10)23-24-15(25)26-14-12(17)8-11(9-22-14)16(18,19)20/h3-6,8-9H,2,7H2,1H3
InChIKeyQYDFSWFXJRFBJE-UHFFFAOYSA-N
XLogP4.97
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
CID 133277092
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
CID 46926734
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2468518
3-chloro-2-(1-phenylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 1474303
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313
6-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133433001
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054
(2R)-N-(3-chlorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7363006
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine (CID 55465351) is 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine is CCCn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1.
What is the InChIKey of 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QYDFSWFXJRFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5S/c1-2-7-25-13(10-3-5-21-6-4-10)23-24-15(25)26-14-12(17)8-11(9-22-14)16(18,19)20/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 399.83 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 55465351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).