N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine

C20H22N4O — CID 71521624

IUPACN-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
SMILESc1ccc(OCc2nnc(NC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4O/c1-3-11-17(12-4-1)24-19(15-25-18-13-5-2-6-14-18)22-23-20(24)21-16-9-7-8-10-16/h1-6,11-14,16H,7-10,15H2,(H,21,23)
InChIKeyJBKQYDFMLREVSW-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.20
Rot. Bonds6

About N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine

N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine (PubChem CID 71521624) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
PubChem CID71521624
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
SMILESc1ccc(OCc2nnc(NC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4O/c1-3-11-17(12-4-1)24-19(15-25-18-13-5-2-6-14-18)22-23-20(24)21-16-9-7-8-10-16/h1-6,11-14,16H,7-10,15H2,(H,21,23)
InChIKeyJBKQYDFMLREVSW-UHFFFAOYSA-N
XLogP4.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine (CID 71521624) is N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine is c1ccc(OCc2nnc(NC3CCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
The InChIKey is JBKQYDFMLREVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-3-11-17(12-4-1)24-19(15-25-18-13-5-2-6-14-18)22-23-20(24)21-16-9-7-8-10-16/h1-6,11-14,16H,7-10,15H2,(H,21,23).
What are the key properties of N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine has a molecular weight of 334.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 71521624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).