[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate

C21H22N4O2 — CID 134130710

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate
SMILESO=C(O/N=C(\Cn1cncn1)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C21H22N4O2/c26-21(17-7-2-1-3-8-17)27-24-20(13-25-15-22-14-23-25)19-11-10-16-6-4-5-9-18(16)12-19/h4-6,9-12,14-15,17H,1-3,7-8,13H2/b24-20+
InChIKeyGKKIKVHYUBNXTP-HIXSDJFHSA-N
MW362.43 g/mol
LogP3.96
Rot. Bonds5

About [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate (PubChem CID 134130710) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate
PubChem CID134130710
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate
SMILESO=C(O/N=C(\Cn1cncn1)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C21H22N4O2/c26-21(17-7-2-1-3-8-17)27-24-20(13-25-15-22-14-23-25)19-11-10-16-6-4-5-9-18(16)12-19/h4-6,9-12,14-15,17H,1-3,7-8,13H2/b24-20+
InChIKeyGKKIKVHYUBNXTP-HIXSDJFHSA-N
XLogP3.96
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate (CID 134130710) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate is O=C(O/N=C(\Cn1cncn1)c1ccc2ccccc2c1)C1CCCCC1.
What is the InChIKey of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate?
The InChIKey is GKKIKVHYUBNXTP-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(17-7-2-1-3-8-17)27-24-20(13-25-15-22-14-23-25)19-11-10-16-6-4-5-9-18(16)12-19/h4-6,9-12,14-15,17H,1-3,7-8,13H2/b24-20+.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 134130710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).