N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline

C19H17FN6 — CID 99827703

IUPACN-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1ccc(Cn2cc(CNc3ccc(-n4cncn4)cc3)cn2)cc1
InChIInChI=1S/C19H17FN6/c20-17-3-1-15(2-4-17)11-25-12-16(10-23-25)9-22-18-5-7-19(8-6-18)26-14-21-13-24-26/h1-8,10,12-14,22H,9,11H2
InChIKeyASQCUACIQABJNI-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.26
Rot. Bonds6

About N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline

N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 99827703) has the molecular formula C19H17FN6 and a molecular weight of 348.39 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID99827703
Molecular FormulaC19H17FN6
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1ccc(Cn2cc(CNc3ccc(-n4cncn4)cc3)cn2)cc1
InChIInChI=1S/C19H17FN6/c20-17-3-1-15(2-4-17)11-25-12-16(10-23-25)9-22-18-5-7-19(8-6-18)26-14-21-13-24-26/h1-8,10,12-14,22H,9,11H2
InChIKeyASQCUACIQABJNI-UHFFFAOYSA-N
XLogP3.26
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
N-[(1-ethylpyrazol-4-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 103569241
2-[4-[(4-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64828766
N-[(1-benzylpyrazol-4-yl)methyl]aniline
CID 43503098
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 115743587
N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline
CID 43503117
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 87011517
N-(pyrazin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 62762707
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 99827703) is N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline is Fc1ccc(Cn2cc(CNc3ccc(-n4cncn4)cc3)cn2)cc1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ASQCUACIQABJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6/c20-17-3-1-15(2-4-17)11-25-12-16(10-23-25)9-22-18-5-7-19(8-6-18)26-14-21-13-24-26/h1-8,10,12-14,22H,9,11H2.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 348.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 99827703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).