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

C12H14ClN3S — CID 19716305

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H14ClN3S/c1-3-11-14-15-12(16(11)2)17-8-9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyABBDMDYPWVDXSU-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.32
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole (PubChem CID 19716305) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
PubChem CID19716305
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H14ClN3S/c1-3-11-14-15-12(16(11)2)17-8-9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyABBDMDYPWVDXSU-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole (CID 19716305) is 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole is CCc1nnc(SCc2ccc(Cl)cc2)n1C.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
The InChIKey is ABBDMDYPWVDXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-3-11-14-15-12(16(11)2)17-8-9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole has a molecular weight of 267.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19716305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).