3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C18H20ClN3S2 — CID 142949078

IUPAC3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cc(C)ccc2C)nnc1-c1scc(C)c1Cl
InChIInChI=1S/C18H20ClN3S2/c1-5-22-17(16-15(19)13(4)9-23-16)20-21-18(22)24-10-14-8-11(2)6-7-12(14)3/h6-9H,5,10H2,1-4H3
InChIKeyNPOKNHDLJFYHPE-UHFFFAOYSA-N
MW377.97 g/mol
LogP5.90
Rot. Bonds5

About 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 142949078) has the molecular formula C18H20ClN3S2 and a molecular weight of 377.97 g/mol. Its IUPAC name is 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID142949078
Molecular FormulaC18H20ClN3S2
Molecular Weight377.97 g/mol
Exact Mass377.08
IUPAC Name3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cc(C)ccc2C)nnc1-c1scc(C)c1Cl
InChIInChI=1S/C18H20ClN3S2/c1-5-22-17(16-15(19)13(4)9-23-16)20-21-18(22)24-10-14-8-11(2)6-7-12(14)3/h6-9H,5,10H2,1-4H3
InChIKeyNPOKNHDLJFYHPE-UHFFFAOYSA-N
XLogP5.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.97
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464228
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567859
3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 21371423
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642857
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19728718
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 142949078) is 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2cc(C)ccc2C)nnc1-c1scc(C)c1Cl.
What is the InChIKey of 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is NPOKNHDLJFYHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S2/c1-5-22-17(16-15(19)13(4)9-23-16)20-21-18(22)24-10-14-8-11(2)6-7-12(14)3/h6-9H,5,10H2,1-4H3.
What are the key properties of 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 377.97 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylthiophen-2-yl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 142949078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).