4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine

C20H20ClFN4S — CID 134065537

IUPAC4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
SMILESFc1cc(Cl)ccc1CSc1nnc(-c2ccncc2)n1C1CCCCC1
InChIInChI=1S/C20H20ClFN4S/c21-16-7-6-15(18(22)12-16)13-27-20-25-24-19(14-8-10-23-11-9-14)26(20)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2
InChIKeyVNVNTSYLVQVUGP-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.93
Rot. Bonds5

About 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine

4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 134065537) has the molecular formula C20H20ClFN4S and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
PubChem CID134065537
Molecular FormulaC20H20ClFN4S
Molecular Weight402.93 g/mol
Exact Mass402.11
IUPAC Name4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
SMILESFc1cc(Cl)ccc1CSc1nnc(-c2ccncc2)n1C1CCCCC1
InChIInChI=1S/C20H20ClFN4S/c21-16-7-6-15(18(22)12-16)13-27-20-25-24-19(14-8-10-23-11-9-14)26(20)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2
InChIKeyVNVNTSYLVQVUGP-UHFFFAOYSA-N
XLogP5.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

4-(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 862853
4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373737
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3786267
2-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 67070864
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
CID 42798408
4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 24671014
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070578
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 3768721
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 39921654

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine (CID 134065537) is 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine is Fc1cc(Cl)ccc1CSc1nnc(-c2ccncc2)n1C1CCCCC1.
What is the InChIKey of 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VNVNTSYLVQVUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4S/c21-16-7-6-15(18(22)12-16)13-27-20-25-24-19(14-8-10-23-11-9-14)26(20)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2.
What are the key properties of 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 402.93 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 134065537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).