1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile

C10H6F3N5O — CID 63593181

IUPAC1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C10H6F3N5O/c11-5-1-6(15)7(2-8(5)19-10(12)13)18-4-16-9(3-14)17-18/h1-2,4,10H,15H2
InChIKeyMICRVICVXPZCRI-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.46
Rot. Bonds3

About 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile

1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 63593181) has the molecular formula C10H6F3N5O and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID63593181
Molecular FormulaC10H6F3N5O
Molecular Weight269.19 g/mol
Exact Mass269.05
IUPAC Name1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C10H6F3N5O/c11-5-1-6(15)7(2-8(5)19-10(12)13)18-4-16-9(3-14)17-18/h1-2,4,10H,15H2
InChIKeyMICRVICVXPZCRI-UHFFFAOYSA-N
XLogP1.46
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
CID 103590875
4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
CID 63593340
4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 63593172
4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
CID 104957827
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
CID 115558830
4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393057
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63370379
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
CID 63594077
[2-cyano-5-(difluoromethoxy)-4-fluorophenyl] carbamate
CID 175154367

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile (CID 63593181) is 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2cc(OC(F)F)c(F)cc2N)n1.
What is the InChIKey of 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is MICRVICVXPZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O/c11-5-1-6(15)7(2-8(5)19-10(12)13)18-4-16-9(3-14)17-18/h1-2,4,10H,15H2.
What are the key properties of 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 269.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63593181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).