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

C14H13F3N6 — CID 130309455

IUPACN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)cn1
InChIInChI=1S/C14H13F3N6/c1-22-7-9(6-19-22)18-5-10-8-23(21-20-10)11-2-3-13(15)12(4-11)14(16)17/h2-4,6-8,14,18H,5H2,1H3
InChIKeyHDESGBDDHNSEMG-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.69
Rot. Bonds5

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

N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine (PubChem CID 130309455) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine
PubChem CID130309455
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)cn1
InChIInChI=1S/C14H13F3N6/c1-22-7-9(6-19-22)18-5-10-8-23(21-20-10)11-2-3-13(15)12(4-11)14(16)17/h2-4,6-8,14,18H,5H2,1H3
InChIKeyHDESGBDDHNSEMG-UHFFFAOYSA-N
XLogP2.69
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine (CID 130309455) is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine is Cn1cc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)cn1.
What is the InChIKey of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine?
The InChIKey is HDESGBDDHNSEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-22-7-9(6-19-22)18-5-10-8-23(21-20-10)11-2-3-13(15)12(4-11)14(16)17/h2-4,6-8,14,18H,5H2,1H3.
What are the key properties of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine?
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine has a molecular weight of 322.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 130309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).