4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride

C15H15ClN4O — CID 11702201

IUPAC4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride
SMILESCOc1ccc(-c2cn(-c3ccc(N)cc3)nn2)cc1.Cl
InChIInChI=1S/C15H14N4O.ClH/c1-20-14-8-2-11(3-9-14)15-10-19(18-17-15)13-6-4-12(16)5-7-13;/h2-10H,16H2,1H3;1H
InChIKeyXCNFIHKFFGGBKR-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.95
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride

4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride (PubChem CID 11702201) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride
PubChem CID11702201
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride
SMILESCOc1ccc(-c2cn(-c3ccc(N)cc3)nn2)cc1.Cl
InChIInChI=1S/C15H14N4O.ClH/c1-20-14-8-2-11(3-9-14)15-10-19(18-17-15)13-6-4-12(16)5-7-13;/h2-10H,16H2,1H3;1H
InChIKeyXCNFIHKFFGGBKR-UHFFFAOYSA-N
XLogP2.95
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride?
The IUPAC name of 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride (CID 11702201) is 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride?
The canonical SMILES for 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride is COc1ccc(-c2cn(-c3ccc(N)cc3)nn2)cc1.Cl.
What is the InChIKey of 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride?
The InChIKey is XCNFIHKFFGGBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.ClH/c1-20-14-8-2-11(3-9-14)15-10-19(18-17-15)13-6-4-12(16)5-7-13;/h2-10H,16H2,1H3;1H.
What are the key properties of 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride?
4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride has a molecular weight of 302.77 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)triazol-1-yl]aniline;hydrochloride is sourced from PubChem (CID 11702201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).