2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C16H15ClN4S — CID 31047768

IUPAC2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1ccc(-c2nnc(SCc3ccc(Cl)nc3)n2C)cc1
InChIInChI=1S/C16H15ClN4S/c1-11-3-6-13(7-4-11)15-19-20-16(21(15)2)22-10-12-5-8-14(17)18-9-12/h3-9H,10H2,1-2H3
InChIKeyXNWMXWXNRPBJFV-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.13
Rot. Bonds4

About 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 31047768) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID31047768
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1ccc(-c2nnc(SCc3ccc(Cl)nc3)n2C)cc1
InChIInChI=1S/C16H15ClN4S/c1-11-3-6-13(7-4-11)15-19-20-16(21(15)2)22-10-12-5-8-14(17)18-9-12/h3-9H,10H2,1-2H3
InChIKeyXNWMXWXNRPBJFV-UHFFFAOYSA-N
XLogP4.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 38862897
4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 55525009
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
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-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
2-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
CID 931943
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 31047768) is 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cc1ccc(-c2nnc(SCc3ccc(Cl)nc3)n2C)cc1.
What is the InChIKey of 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is XNWMXWXNRPBJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-11-3-6-13(7-4-11)15-19-20-16(21(15)2)22-10-12-5-8-14(17)18-9-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 330.84 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 31047768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).