methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C15H26N4O2 — CID 79634263

IUPACmethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(n2nc(C)nc2C)C1
InChIInChI=1S/C15H26N4O2/c1-10(2)17-15(14(20)21-5)8-6-7-13(9-15)19-12(4)16-11(3)18-19/h10,13,17H,6-9H2,1-5H3
InChIKeyFLVRVSPDKGBOLS-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79634263) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79634263
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Namemethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(n2nc(C)nc2C)C1
InChIInChI=1S/C15H26N4O2/c1-10(2)17-15(14(20)21-5)8-6-7-13(9-15)19-12(4)16-11(3)18-19/h10,13,17H,6-9H2,1-5H3
InChIKeyFLVRVSPDKGBOLS-UHFFFAOYSA-N
XLogP1.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79634263) is methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC(n2nc(C)nc2C)C1.
What is the InChIKey of methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is FLVRVSPDKGBOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-10(2)17-15(14(20)21-5)8-6-7-13(9-15)19-12(4)16-11(3)18-19/h10,13,17H,6-9H2,1-5H3.
What are the key properties of methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).