2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol

C14H17N3O2S — CID 135545362

IUPAC2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol
SMILESCOCCSc1nnc(-c2ccccc2O)n1C1CC1
InChIInChI=1S/C14H17N3O2S/c1-19-8-9-20-14-16-15-13(17(14)10-6-7-10)11-4-2-3-5-12(11)18/h2-5,10,18H,6-9H2,1H3
InChIKeyDWXHVTUOXMDSRV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.72
Rot. Bonds6

About 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol

2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 135545362) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol
PubChem CID135545362
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol
SMILESCOCCSc1nnc(-c2ccccc2O)n1C1CC1
InChIInChI=1S/C14H17N3O2S/c1-19-8-9-20-14-16-15-13(17(14)10-6-7-10)11-4-2-3-5-12(11)18/h2-5,10,18H,6-9H2,1H3
InChIKeyDWXHVTUOXMDSRV-UHFFFAOYSA-N
XLogP2.72
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 112775742
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
2-[[4-cyclopropyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 11244654
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724592
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626
2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136935209
4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373732
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560126

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol (CID 135545362) is 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol is COCCSc1nnc(-c2ccccc2O)n1C1CC1.
What is the InChIKey of 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is DWXHVTUOXMDSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-19-8-9-20-14-16-15-13(17(14)10-6-7-10)11-4-2-3-5-12(11)18/h2-5,10,18H,6-9H2,1H3.
What are the key properties of 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 291.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135545362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).