4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine

C19H22N4S — CID 752448

IUPAC4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CSc2nnc(-c3ccncc3)n2CC(C)C)cc1
InChIInChI=1S/C19H22N4S/c1-14(2)12-23-18(17-8-10-20-11-9-17)21-22-19(23)24-13-16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3
InChIKeyAFYIGZAAISDEEH-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.60
Rot. Bonds6

About 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 752448) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID752448
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CSc2nnc(-c3ccncc3)n2CC(C)C)cc1
InChIInChI=1S/C19H22N4S/c1-14(2)12-23-18(17-8-10-20-11-9-17)21-22-19(23)24-13-16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3
InChIKeyAFYIGZAAISDEEH-UHFFFAOYSA-N
XLogP4.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 126104250
4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 126101536
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 26362324
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 3757954
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 38862897
N-(2-chlorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005687

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine (CID 752448) is 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(CSc2nnc(-c3ccncc3)n2CC(C)C)cc1.
What is the InChIKey of 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is AFYIGZAAISDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-14(2)12-23-18(17-8-10-20-11-9-17)21-22-19(23)24-13-16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 338.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 752448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).