3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

C17H18ClN3S2 — CID 19719156

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3ccccc3Cl)n2C)cs1
InChIInChI=1S/C17H18ClN3S2/c1-3-6-14-9-13(11-22-14)16-19-20-17(21(16)2)23-10-12-7-4-5-8-15(12)18/h4-5,7-9,11H,3,6,10H2,1-2H3
InChIKeyLOGOMNVHNOKKMU-UHFFFAOYSA-N
MW363.94 g/mol
LogP5.44
Rot. Bonds6

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

3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719156) has the molecular formula C17H18ClN3S2 and a molecular weight of 363.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719156
Molecular FormulaC17H18ClN3S2
Molecular Weight363.94 g/mol
Exact Mass363.06
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3ccccc3Cl)n2C)cs1
InChIInChI=1S/C17H18ClN3S2/c1-3-6-14-9-13(11-22-14)16-19-20-17(21(16)2)23-10-12-7-4-5-8-15(12)18/h4-5,7-9,11H,3,6,10H2,1-2H3
InChIKeyLOGOMNVHNOKKMU-UHFFFAOYSA-N
XLogP5.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.94
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719154
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719457
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-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
N-(2-fluorophenyl)-2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378266
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719244
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
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-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719156) is 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is CCCc1cc(-c2nnc(SCc3ccccc3Cl)n2C)cs1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is LOGOMNVHNOKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S2/c1-3-6-14-9-13(11-22-14)16-19-20-17(21(16)2)23-10-12-7-4-5-8-15(12)18/h4-5,7-9,11H,3,6,10H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 363.94 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).