ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate

C13H24N3O2+ — CID 144678628

IUPACethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate
SMILESCCOC(=O)C1=C(C)N[NH2+]N1CC1CCCCC1
InChIInChI=1S/C13H23N3O2/c1-3-18-13(17)12-10(2)14-15-16(12)9-11-7-5-4-6-8-11/h11,14-15H,3-9H2,1-2H3/p+1
InChIKeyYVFOWLZZSROKJU-UHFFFAOYSA-O
MW254.35 g/mol
LogP0.66
Rot. Bonds4

About ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate

ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate (PubChem CID 144678628) has the molecular formula C13H24N3O2+ and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate
PubChem CID144678628
Molecular FormulaC13H24N3O2+
Molecular Weight254.35 g/mol
Exact Mass254.19
IUPAC Nameethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate
SMILESCCOC(=O)C1=C(C)N[NH2+]N1CC1CCCCC1
InChIInChI=1S/C13H23N3O2/c1-3-18-13(17)12-10(2)14-15-16(12)9-11-7-5-4-6-8-11/h11,14-15H,3-9H2,1-2H3/p+1
InChIKeyYVFOWLZZSROKJU-UHFFFAOYSA-O
XLogP0.66
TPSA58.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
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CID 143116705
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CID 103111414
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
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ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231515
diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate
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ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate
CID 90036565
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CID 19374805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate?
The IUPAC name of ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate (CID 144678628) is ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate?
The canonical SMILES for ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate is CCOC(=O)C1=C(C)N[NH2+]N1CC1CCCCC1.
What is the InChIKey of ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate?
The InChIKey is YVFOWLZZSROKJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N3O2/c1-3-18-13(17)12-10(2)14-15-16(12)9-11-7-5-4-6-8-11/h11,14-15H,3-9H2,1-2H3/p+1.
What are the key properties of ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate?
ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate is sourced from PubChem (CID 144678628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).