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

C14H13F3N6 — CID 130309457

IUPACN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)n1
InChIInChI=1S/C14H13F3N6/c1-22-5-4-13(20-22)18-7-9-8-23(21-19-9)10-2-3-12(15)11(6-10)14(16)17/h2-6,8,14H,7H2,1H3,(H,18,20)
InChIKeySKUGIXWAKLKUGW-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.69
Rot. Bonds5

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

N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine (PubChem CID 130309457) 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-3-amine.

Molecular Properties

Compound NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
PubChem CID130309457
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)n1
InChIInChI=1S/C14H13F3N6/c1-22-5-4-13(20-22)18-7-9-8-23(21-19-9)10-2-3-12(15)11(6-10)14(16)17/h2-6,8,14H,7H2,1H3,(H,18,20)
InChIKeySKUGIXWAKLKUGW-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-3-amine?
The IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine (CID 130309457) is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine is Cn1ccc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)n1.
What is the InChIKey of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
The InChIKey is SKUGIXWAKLKUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-22-5-4-13(20-22)18-7-9-8-23(21-19-9)10-2-3-12(15)11(6-10)14(16)17/h2-6,8,14H,7H2,1H3,(H,18,20).
What are the key properties of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine?
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-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-3-amine is sourced from PubChem (CID 130309457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).