3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C18H17F2N3O2S — CID 17307613

IUPAC3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2C)c1
InChIInChI=1S/C18H17F2N3O2S/c1-23-16(13-6-8-14(9-7-13)25-17(19)20)21-22-18(23)26-11-12-4-3-5-15(10-12)24-2/h3-10,17H,11H2,1-2H3
InChIKeyQIAQMQIZPYHRHE-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.38
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 17307613) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID17307613
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2C)c1
InChIInChI=1S/C18H17F2N3O2S/c1-23-16(13-6-8-14(9-7-13)25-17(19)20)21-22-18(23)26-11-12-4-3-5-15(10-12)24-2/h3-10,17H,11H2,1-2H3
InChIKeyQIAQMQIZPYHRHE-UHFFFAOYSA-N
XLogP4.38
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
3-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17384135
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19637146
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 17307613) is 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1cccc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2C)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is QIAQMQIZPYHRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c1-23-16(13-6-8-14(9-7-13)25-17(19)20)21-22-18(23)26-11-12-4-3-5-15(10-12)24-2/h3-10,17H,11H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 377.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17307613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).