3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

C13H14ClN3S — CID 84603971

IUPAC3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCC=CCl
InChIInChI=1S/C13H14ClN3S/c1-10-6-3-4-7-12(10)17-11(2)15-16-13(17)18-9-5-8-14/h3-8H,9H2,1-2H3
InChIKeyMWJQJBRQHAKNQL-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 84603971) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID84603971
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCC=CCl
InChIInChI=1S/C13H14ClN3S/c1-10-6-3-4-7-12(10)17-11(2)15-16-13(17)18-9-5-8-14/h3-8H,9H2,1-2H3
InChIKeyMWJQJBRQHAKNQL-UHFFFAOYSA-N
XLogP3.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 40550255
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 99839800
1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
CID 24579760
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 18150035

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 84603971) is 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(C)nnc1SCC=CCl.
What is the InChIKey of 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is MWJQJBRQHAKNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-10-6-3-4-7-12(10)17-11(2)15-16-13(17)18-9-5-8-14/h3-8H,9H2,1-2H3.
What are the key properties of 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 279.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 84603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).