3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline

C13H14N6 — CID 107042842

IUPAC3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline
SMILESCn1cc(Cn2cc(-c3cccc(N)c3)cn2)nn1
InChIInChI=1S/C13H14N6/c1-18-8-13(16-17-18)9-19-7-11(6-15-19)10-3-2-4-12(14)5-10/h2-8H,9,14H2,1H3
InChIKeyPHENASYJZDJPOI-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.31
Rot. Bonds3

About 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline

3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline (PubChem CID 107042842) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline
PubChem CID107042842
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline
SMILESCn1cc(Cn2cc(-c3cccc(N)c3)cn2)nn1
InChIInChI=1S/C13H14N6/c1-18-8-13(16-17-18)9-19-7-11(6-15-19)10-3-2-4-12(14)5-10/h2-8H,9,14H2,1H3
InChIKeyPHENASYJZDJPOI-UHFFFAOYSA-N
XLogP1.31
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline
CID 63338103
6-[4-(3-aminophenyl)pyrazol-1-yl]hexan-1-ol
CID 107703748
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338628
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]aniline
CID 63338451
3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline
CID 112640525
3-(1-methyltriazol-4-yl)aniline
CID 89194018
3-[1-[(3-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 79700254
3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338231
methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
CID 63338020
4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole
CID 107053764
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
3-(1-tert-butylpyrazol-4-yl)aniline
CID 105468990

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline (CID 107042842) is 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline is Cn1cc(Cn2cc(-c3cccc(N)c3)cn2)nn1.
What is the InChIKey of 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline?
The InChIKey is PHENASYJZDJPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-18-8-13(16-17-18)9-19-7-11(6-15-19)10-3-2-4-12(14)5-10/h2-8H,9,14H2,1H3.
What are the key properties of 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline?
3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline has a molecular weight of 254.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 107042842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).