[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol

C14H15Cl2N3OS — CID 99841854

IUPAC[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(SCCc2cc(Cl)cc(Cl)c2)n1C1CC1
InChIInChI=1S/C14H15Cl2N3OS/c15-10-5-9(6-11(16)7-10)3-4-21-14-18-17-13(8-20)19(14)12-1-2-12/h5-7,12,20H,1-4,8H2
InChIKeyLVNOHUWKQFELJN-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.75
Rot. Bonds6

About [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol

[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 99841854) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol
PubChem CID99841854
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(SCCc2cc(Cl)cc(Cl)c2)n1C1CC1
InChIInChI=1S/C14H15Cl2N3OS/c15-10-5-9(6-11(16)7-10)3-4-21-14-18-17-13(8-20)19(14)12-1-2-12/h5-7,12,20H,1-4,8H2
InChIKeyLVNOHUWKQFELJN-UHFFFAOYSA-N
XLogP3.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol (CID 99841854) is [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol is OCc1nnc(SCCc2cc(Cl)cc(Cl)c2)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is LVNOHUWKQFELJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c15-10-5-9(6-11(16)7-10)3-4-21-14-18-17-13(8-20)19(14)12-1-2-12/h5-7,12,20H,1-4,8H2.
What are the key properties of [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol?
[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 344.27 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 99841854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).