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

C15H18ClN3OS — CID 647746

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C15H18ClN3OS/c1-11-17-18-15(19(11)9-14-3-2-8-20-14)21-10-12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-10H2,1H3
InChIKeyXRGFNXPJOLIMCV-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.71
Rot. Bonds5

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

3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole (PubChem CID 647746) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
PubChem CID647746
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C15H18ClN3OS/c1-11-17-18-15(19(11)9-14-3-2-8-20-14)21-10-12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-10H2,1H3
InChIKeyXRGFNXPJOLIMCV-UHFFFAOYSA-N
XLogP3.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole (CID 647746) is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole is Cc1nnc(SCc2ccc(Cl)cc2)n1CC1CCCO1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is XRGFNXPJOLIMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-11-17-18-15(19(11)9-14-3-2-8-20-14)21-10-12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 323.85 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 647746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).