5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine

C14H14F2N6O — CID 167902115

IUPAC5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(-n2cccn2)ccc1CNc1n[nH]c(C(F)F)n1
InChIInChI=1S/C14H14F2N6O/c1-23-11-7-10(22-6-2-5-18-22)4-3-9(11)8-17-14-19-13(12(15)16)20-21-14/h2-7,12H,8H2,1H3,(H2,17,19,20,21)
InChIKeyNCZJCZDMBLGPRE-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.55
Rot. Bonds6

About 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine

5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 167902115) has the molecular formula C14H14F2N6O and a molecular weight of 320.30 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID167902115
Molecular FormulaC14H14F2N6O
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(-n2cccn2)ccc1CNc1n[nH]c(C(F)F)n1
InChIInChI=1S/C14H14F2N6O/c1-23-11-7-10(22-6-2-5-18-22)4-3-9(11)8-17-14-19-13(12(15)16)20-21-14/h2-7,12H,8H2,1H3,(H2,17,19,20,21)
InChIKeyNCZJCZDMBLGPRE-UHFFFAOYSA-N
XLogP2.55
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 167902115) is 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine is COc1cc(-n2cccn2)ccc1CNc1n[nH]c(C(F)F)n1.
What is the InChIKey of 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is NCZJCZDMBLGPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N6O/c1-23-11-7-10(22-6-2-5-18-22)4-3-9(11)8-17-14-19-13(12(15)16)20-21-14/h2-7,12H,8H2,1H3,(H2,17,19,20,21).
What are the key properties of 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 320.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[(2-methoxy-4-pyrazol-1-ylphenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167902115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).