5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine

C23H21N5O — CID 53476288

IUPAC5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
SMILESc1cc2c(c(Nc3n[nH]c(-c4ccc(Oc5ccncc5)cc4)n3)c1)CCCC2
InChIInChI=1S/C23H21N5O/c1-2-6-20-16(4-1)5-3-7-21(20)25-23-26-22(27-28-23)17-8-10-18(11-9-17)29-19-12-14-24-15-13-19/h3,5,7-15H,1-2,4,6H2,(H2,25,26,27,28)
InChIKeyYDADRWCMXJRALR-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.28
Rot. Bonds5

About 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine

5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 53476288) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
PubChem CID53476288
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
SMILESc1cc2c(c(Nc3n[nH]c(-c4ccc(Oc5ccncc5)cc4)n3)c1)CCCC2
InChIInChI=1S/C23H21N5O/c1-2-6-20-16(4-1)5-3-7-21(20)25-23-26-22(27-28-23)17-8-10-18(11-9-17)29-19-12-14-24-15-13-19/h3,5,7-15H,1-2,4,6H2,(H2,25,26,27,28)
InChIKeyYDADRWCMXJRALR-UHFFFAOYSA-N
XLogP5.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine (CID 53476288) is 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine is c1cc2c(c(Nc3n[nH]c(-c4ccc(Oc5ccncc5)cc4)n3)c1)CCCC2.
What is the InChIKey of 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is YDADRWCMXJRALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-2-6-20-16(4-1)5-3-7-21(20)25-23-26-22(27-28-23)17-8-10-18(11-9-17)29-19-12-14-24-15-13-19/h3,5,7-15H,1-2,4,6H2,(H2,25,26,27,28).
What are the key properties of 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?
5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 383.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyridin-4-yloxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).