1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C12H14F2N4O2 — CID 60979175

IUPAC1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCOc1cccc(CNCc2ncn[nH]2)c1OC(F)F
InChIInChI=1S/C12H14F2N4O2/c1-19-9-4-2-3-8(11(9)20-12(13)14)5-15-6-10-16-7-17-18-10/h2-4,7,12,15H,5-6H2,1H3,(H,16,17,18)
InChIKeyFHLKJUUVOGJRRR-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.70
Rot. Bonds7

About 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60979175) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60979175
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCOc1cccc(CNCc2ncn[nH]2)c1OC(F)F
InChIInChI=1S/C12H14F2N4O2/c1-19-9-4-2-3-8(11(9)20-12(13)14)5-15-6-10-16-7-17-18-10/h2-4,7,12,15H,5-6H2,1H3,(H,16,17,18)
InChIKeyFHLKJUUVOGJRRR-UHFFFAOYSA-N
XLogP1.70
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60979175) is 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is COc1cccc(CNCc2ncn[nH]2)c1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is FHLKJUUVOGJRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-19-9-4-2-3-8(11(9)20-12(13)14)5-15-6-10-16-7-17-18-10/h2-4,7,12,15H,5-6H2,1H3,(H,16,17,18).
What are the key properties of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 284.27 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 60979175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).