N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C19H14ClN5O — CID 53476289

IUPACN-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESClc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1
InChIInChI=1S/C19H14ClN5O/c20-14-2-1-3-15(12-14)22-19-23-18(24-25-19)13-4-6-16(7-5-13)26-17-8-10-21-11-9-17/h1-12H,(H2,22,23,24,25)
InChIKeyQGWMGLSFEPJYSJ-UHFFFAOYSA-N
MW363.81 g/mol
LogP5.06
Rot. Bonds5

About N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 53476289) has the molecular formula C19H14ClN5O and a molecular weight of 363.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID53476289
Molecular FormulaC19H14ClN5O
Molecular Weight363.81 g/mol
Exact Mass363.09
IUPAC NameN-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESClc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1
InChIInChI=1S/C19H14ClN5O/c20-14-2-1-3-15(12-14)22-19-23-18(24-25-19)13-4-6-16(7-5-13)26-17-8-10-21-11-9-17/h1-12H,(H2,22,23,24,25)
InChIKeyQGWMGLSFEPJYSJ-UHFFFAOYSA-N
XLogP5.06
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.81
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 53476289) is N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is Clc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is QGWMGLSFEPJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O/c20-14-2-1-3-15(12-14)22-19-23-18(24-25-19)13-4-6-16(7-5-13)26-17-8-10-21-11-9-17/h1-12H,(H2,22,23,24,25).
What are the key properties of N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 363.81 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).