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

C17H18ClN3OS — CID 19726429

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1occc1-c1nnc(SCc2ccccc2Cl)n1C(C)C
InChIInChI=1S/C17H18ClN3OS/c1-11(2)21-16(14-8-9-22-12(14)3)19-20-17(21)23-10-13-6-4-5-7-15(13)18/h4-9,11H,10H2,1-3H3
InChIKeyIZHLZHKYNQCLCF-UHFFFAOYSA-N
MW347.87 g/mol
LogP5.37
Rot. Bonds5

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

3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 19726429) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID19726429
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1occc1-c1nnc(SCc2ccccc2Cl)n1C(C)C
InChIInChI=1S/C17H18ClN3OS/c1-11(2)21-16(14-8-9-22-12(14)3)19-20-17(21)23-10-13-6-4-5-7-15(13)18/h4-9,11H,10H2,1-3H3
InChIKeyIZHLZHKYNQCLCF-UHFFFAOYSA-N
XLogP5.37
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromofuran-2-yl)-5-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19725155
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
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-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726435
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 112776960
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 7651809
N-(3-chlorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726489
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19726516
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-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole (CID 19726429) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole is Cc1occc1-c1nnc(SCc2ccccc2Cl)n1C(C)C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is IZHLZHKYNQCLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-11(2)21-16(14-8-9-22-12(14)3)19-20-17(21)23-10-13-6-4-5-7-15(13)18/h4-9,11H,10H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 347.87 g/mol, XLogP of 5.37, 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-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19726429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).