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

C14H18ClN3S — CID 17283990

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccccc2Cl)n1C(C)C
InChIInChI=1S/C14H18ClN3S/c1-4-13-16-17-14(18(13)10(2)3)19-9-11-7-5-6-8-12(11)15/h5-8,10H,4,9H2,1-3H3
InChIKeyLNWQMDZGOVXDSI-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.37
Rot. Bonds5

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

3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole (PubChem CID 17283990) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
PubChem CID17283990
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccccc2Cl)n1C(C)C
InChIInChI=1S/C14H18ClN3S/c1-4-13-16-17-14(18(13)10(2)3)19-9-11-7-5-6-8-12(11)15/h5-8,10H,4,9H2,1-3H3
InChIKeyLNWQMDZGOVXDSI-UHFFFAOYSA-N
XLogP4.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole (CID 17283990) is 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole is CCc1nnc(SCc2ccccc2Cl)n1C(C)C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole?
The InChIKey is LNWQMDZGOVXDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-4-13-16-17-14(18(13)10(2)3)19-9-11-7-5-6-8-12(11)15/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 295.84 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 17283990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).