N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine

C14H13F3N6O — CID 130309458

IUPACN-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C14H13F3N6O/c1-22-5-4-13(20-22)18-7-9-8-23(21-19-9)10-2-3-11(15)12(6-10)24-14(16)17/h2-6,8,14H,7H2,1H3,(H,18,20)
InChIKeyRBROFAWZOZCILM-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.35
Rot. Bonds6

About N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine

N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine (PubChem CID 130309458) has the molecular formula C14H13F3N6O and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
PubChem CID130309458
Molecular FormulaC14H13F3N6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC NameN-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C14H13F3N6O/c1-22-5-4-13(20-22)18-7-9-8-23(21-19-9)10-2-3-11(15)12(6-10)24-14(16)17/h2-6,8,14H,7H2,1H3,(H,18,20)
InChIKeyRBROFAWZOZCILM-UHFFFAOYSA-N
XLogP2.35
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine (CID 130309458) is N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine is Cn1ccc(NCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1.
What is the InChIKey of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
The InChIKey is RBROFAWZOZCILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O/c1-22-5-4-13(20-22)18-7-9-8-23(21-19-9)10-2-3-11(15)12(6-10)24-14(16)17/h2-6,8,14H,7H2,1H3,(H,18,20).
What are the key properties of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine has a molecular weight of 338.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 130309458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).