3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole

C16H14ClN3S — CID 5030402

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCc3ccccc3Cl)n[nH]2)cc1
InChIInChI=1S/C16H14ClN3S/c1-11-6-8-12(9-7-11)15-18-16(20-19-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyUXCOGWQKDUAWFJ-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.73
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 5030402) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID5030402
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCc3ccccc3Cl)n[nH]2)cc1
InChIInChI=1S/C16H14ClN3S/c1-11-6-8-12(9-7-11)15-18-16(20-19-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyUXCOGWQKDUAWFJ-UHFFFAOYSA-N
XLogP4.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium
CID 8529095
5-(4-tert-butylphenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 2743248
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7818101
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 126391573
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 22580137
3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 71937967

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole (CID 5030402) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole is Cc1ccc(-c2nc(SCc3ccccc3Cl)n[nH]2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is UXCOGWQKDUAWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11-6-8-12(9-7-11)15-18-16(20-19-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 315.83 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 5030402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).