3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C19H23N3S2 — CID 19721302

IUPAC3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3csc(C)c3C)n2C(C)C)cc1
InChIInChI=1S/C19H23N3S2/c1-12(2)22-18(17-11-23-15(5)14(17)4)20-21-19(22)24-10-16-8-6-13(3)7-9-16/h6-9,11-12H,10H2,1-5H3
InChIKeyHKGYQLJKCGOKQJ-UHFFFAOYSA-N
MW357.55 g/mol
LogP5.81
Rot. Bonds5

About 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 19721302) has the molecular formula C19H23N3S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID19721302
Molecular FormulaC19H23N3S2
Molecular Weight357.55 g/mol
Exact Mass357.13
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3csc(C)c3C)n2C(C)C)cc1
InChIInChI=1S/C19H23N3S2/c1-12(2)22-18(17-11-23-15(5)14(17)4)20-21-19(22)24-10-16-8-6-13(3)7-9-16/h6-9,11-12H,10H2,1-5H3
InChIKeyHKGYQLJKCGOKQJ-UHFFFAOYSA-N
XLogP5.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19720846
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19723877
3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721294
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19721384
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 17266635
3-[(3-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722474
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642858
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719772
4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19722010
3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722468
3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 19721302) is 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3csc(C)c3C)n2C(C)C)cc1.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is HKGYQLJKCGOKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S2/c1-12(2)22-18(17-11-23-15(5)14(17)4)20-21-19(22)24-10-16-8-6-13(3)7-9-16/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 357.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19721302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).