3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole

C17H18ClN3S2 — CID 19718104

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1cc(-c2nnc(SCc3ccccc3Cl)n2C(C)C)cs1
InChIInChI=1S/C17H18ClN3S2/c1-11(2)21-16(14-8-12(3)22-10-14)19-20-17(21)23-9-13-6-4-5-7-15(13)18/h4-8,10-11H,9H2,1-3H3
InChIKeyYYEPCTOQXXBLGC-UHFFFAOYSA-N
MW363.94 g/mol
LogP5.84
Rot. Bonds5

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

3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 19718104) has the molecular formula C17H18ClN3S2 and a molecular weight of 363.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID19718104
Molecular FormulaC17H18ClN3S2
Molecular Weight363.94 g/mol
Exact Mass363.06
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1cc(-c2nnc(SCc3ccccc3Cl)n2C(C)C)cs1
InChIInChI=1S/C17H18ClN3S2/c1-11(2)21-16(14-8-12(3)22-10-14)19-20-17(21)23-9-13-6-4-5-7-15(13)18/h4-8,10-11H,9H2,1-3H3
InChIKeyYYEPCTOQXXBLGC-UHFFFAOYSA-N
XLogP5.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.94
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718099
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-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726429
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
3-(5-bromofuran-2-yl)-5-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19725155
3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719780
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719156
2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19718227
3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19717830
3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721294

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole (CID 19718104) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole is Cc1cc(-c2nnc(SCc3ccccc3Cl)n2C(C)C)cs1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is YYEPCTOQXXBLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S2/c1-11(2)21-16(14-8-12(3)22-10-14)19-20-17(21)23-9-13-6-4-5-7-15(13)18/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 363.94 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19718104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).