3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine

C11H12F2N4O2S — CID 8506358

IUPAC3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CSc2nncn2N)ccc1OC(F)F
InChIInChI=1S/C11H12F2N4O2S/c1-18-9-4-7(2-3-8(9)19-10(12)13)5-20-11-16-15-6-17(11)14/h2-4,6,10H,5,14H2,1H3
InChIKeyZXCUGKJVRHBOJA-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.89
Rot. Bonds6

About 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 8506358) has the molecular formula C11H12F2N4O2S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID8506358
Molecular FormulaC11H12F2N4O2S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CSc2nncn2N)ccc1OC(F)F
InChIInChI=1S/C11H12F2N4O2S/c1-18-9-4-7(2-3-8(9)19-10(12)13)5-20-11-16-15-6-17(11)14/h2-4,6,10H,5,14H2,1H3
InChIKeyZXCUGKJVRHBOJA-UHFFFAOYSA-N
XLogP1.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 170868869
3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole
CID 9028316
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine
CID 106679000
1-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 24613602
4-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24659252
3-[4-benzyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 32794171
4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 46822939
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 47003904
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 8969526
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 30199644

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 8506358) is 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine is COc1cc(CSc2nncn2N)ccc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ZXCUGKJVRHBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2S/c1-18-9-4-7(2-3-8(9)19-10(12)13)5-20-11-16-15-6-17(11)14/h2-4,6,10H,5,14H2,1H3.
What are the key properties of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 302.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 8506358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).