4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline

C14H13N5O — CID 68773100

IUPAC4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
SMILESCOc1ccc(-c2ncn(-c3ccc(N)cc3)n2)cn1
InChIInChI=1S/C14H13N5O/c1-20-13-7-2-10(8-16-13)14-17-9-19(18-14)12-5-3-11(15)4-6-12/h2-9H,15H2,1H3
InChIKeyRWHIZUXWPBCCJY-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.92
Rot. Bonds3

About 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline

4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline (PubChem CID 68773100) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
PubChem CID68773100
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
SMILESCOc1ccc(-c2ncn(-c3ccc(N)cc3)n2)cn1
InChIInChI=1S/C14H13N5O/c1-20-13-7-2-10(8-16-13)14-17-9-19(18-14)12-5-3-11(15)4-6-12/h2-9H,15H2,1H3
InChIKeyRWHIZUXWPBCCJY-UHFFFAOYSA-N
XLogP1.92
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline?
The IUPAC name of 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline (CID 68773100) is 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline.
What is the SMILES notation for 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline?
The canonical SMILES for 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline is COc1ccc(-c2ncn(-c3ccc(N)cc3)n2)cn1.
What is the InChIKey of 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline?
The InChIKey is RWHIZUXWPBCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-20-13-7-2-10(8-16-13)14-17-9-19(18-14)12-5-3-11(15)4-6-12/h2-9H,15H2,1H3.
What are the key properties of 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline?
4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline has a molecular weight of 267.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline is sourced from PubChem (CID 68773100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).