1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

C20H20F2N6O — CID 159223792

IUPAC1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(OCCn2cccn2)c1.[H][H]
InChIInChI=1S/C20H18F2N6O.H2/c1-14-9-15(11-17(10-14)29-8-7-27-6-2-5-24-27)25-20-23-13-28(26-20)16-3-4-18(21)19(22)12-16;/h2-6,9-13H,7-8H2,1H3,(H,25,26);1H
InChIKeyKSAHUMMBXKLEER-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.12
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 159223792) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID159223792
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(OCCn2cccn2)c1.[H][H]
InChIInChI=1S/C20H18F2N6O.H2/c1-14-9-15(11-17(10-14)29-8-7-27-6-2-5-24-27)25-20-23-13-28(26-20)16-3-4-18(21)19(22)12-16;/h2-6,9-13H,7-8H2,1H3,(H,25,26);1H
InChIKeyKSAHUMMBXKLEER-UHFFFAOYSA-N
XLogP4.12
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (CID 159223792) is 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(OCCn2cccn2)c1.[H][H].
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is KSAHUMMBXKLEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O.H2/c1-14-9-15(11-17(10-14)29-8-7-27-6-2-5-24-27)25-20-23-13-28(26-20)16-3-4-18(21)19(22)12-16;/h2-6,9-13H,7-8H2,1H3,(H,25,26);1H.
What are the key properties of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 398.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 159223792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).