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

C21H24N4O — CID 71521625

IUPACN-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
SMILESc1ccc(OCc2nnc(NC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H24N4O/c1-4-10-17(11-5-1)22-21-24-23-20(16-26-19-14-8-3-9-15-19)25(21)18-12-6-2-7-13-18/h2-3,6-9,12-15,17H,1,4-5,10-11,16H2,(H,22,24)
InChIKeyOJMHAUHMKOBVRO-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.59
Rot. Bonds6

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

N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine (PubChem CID 71521625) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
PubChem CID71521625
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
SMILESc1ccc(OCc2nnc(NC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H24N4O/c1-4-10-17(11-5-1)22-21-24-23-20(16-26-19-14-8-3-9-15-19)25(21)18-12-6-2-7-13-18/h2-3,6-9,12-15,17H,1,4-5,10-11,16H2,(H,22,24)
InChIKeyOJMHAUHMKOBVRO-UHFFFAOYSA-N
XLogP4.59
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine (CID 71521625) is N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine is c1ccc(OCc2nnc(NC3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
The InChIKey is OJMHAUHMKOBVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-4-10-17(11-5-1)22-21-24-23-20(16-26-19-14-8-3-9-15-19)25(21)18-12-6-2-7-13-18/h2-3,6-9,12-15,17H,1,4-5,10-11,16H2,(H,22,24).
What are the key properties of N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine?
N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine has a molecular weight of 348.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 71521625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).