1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole

C19H21N3S — CID 140601903

IUPAC1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(SC)c2)nn1-c1ccccc1C
InChIInChI=1S/C19H21N3S/c1-4-8-18-20-19(15-10-7-11-16(13-15)23-3)21-22(18)17-12-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3
InChIKeyWMTJZQDNNJKCPG-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.92
Rot. Bonds5

About 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole

1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole (PubChem CID 140601903) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole
PubChem CID140601903
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(SC)c2)nn1-c1ccccc1C
InChIInChI=1S/C19H21N3S/c1-4-8-18-20-19(15-10-7-11-16(13-15)23-3)21-22(18)17-12-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3
InChIKeyWMTJZQDNNJKCPG-UHFFFAOYSA-N
XLogP4.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
1-(2-methylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 134846974
5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
CID 71073412
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
CID 140803268
(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride
CID 161250078
5-chloro-1-(2-methylphenyl)-3-propylpyrazole
CID 66022394
3-methyl-1-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 140582477
2-(3-methylsulfanylphenyl)-1-propan-2-yl-4-propylbenzene
CID 146207633
5-ethoxy-3-methyl-1-(2-methylphenyl)pyrazole
CID 45094433
3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140803248
2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409146

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole (CID 140601903) is 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole is CCCc1nc(-c2cccc(SC)c2)nn1-c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole?
The InChIKey is WMTJZQDNNJKCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-4-8-18-20-19(15-10-7-11-16(13-15)23-3)21-22(18)17-12-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole?
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole has a molecular weight of 323.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 140601903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).