3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole

C17H16ClN3OS2 — CID 9204050

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C17H16ClN3OS2/c1-22-14-7-4-12(18)9-11(14)10-24-17-20-19-16(15-3-2-8-23-15)21(17)13-5-6-13/h2-4,7-9,13H,5-6,10H2,1H3
InChIKeyULFKFEJHCPVQRH-UHFFFAOYSA-N
MW377.92 g/mol
LogP5.30
Rot. Bonds6

About 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole

3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 9204050) has the molecular formula C17H16ClN3OS2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID9204050
Molecular FormulaC17H16ClN3OS2
Molecular Weight377.92 g/mol
Exact Mass377.04
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C17H16ClN3OS2/c1-22-14-7-4-12(18)9-11(14)10-24-17-20-19-16(15-3-2-8-23-15)21(17)13-5-6-13/h2-4,7-9,13H,5-6,10H2,1H3
InChIKeyULFKFEJHCPVQRH-UHFFFAOYSA-N
XLogP5.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.92
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole with MolForge

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Related Compounds

3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558539
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41156735
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 8878746
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 7649343
4-cyclopropyl-3-thiophen-2-yl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7649306
methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7648774
N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 33479733
N-(4-chloro-2-fluorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8878743
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
N-(3-chlorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7648829

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole (CID 9204050) is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole is COc1ccc(Cl)cc1CSc1nnc(-c2cccs2)n1C1CC1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ULFKFEJHCPVQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS2/c1-22-14-7-4-12(18)9-11(14)10-24-17-20-19-16(15-3-2-8-23-15)21(17)13-5-6-13/h2-4,7-9,13H,5-6,10H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 377.92 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 9204050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).