1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole

C18H30N4O — CID 74235626

IUPAC1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole
SMILESC1CCC(Cn2nc(C3CCOCC3)nc2C2CCNC2)CC1
InChIInChI=1S/C18H30N4O/c1-2-4-14(5-3-1)13-22-18(16-6-9-19-12-16)20-17(21-22)15-7-10-23-11-8-15/h14-16,19H,1-13H2
InChIKeyABBDFXDPVQAEHP-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.83
Rot. Bonds4

About 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole

1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole (PubChem CID 74235626) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole
PubChem CID74235626
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole
SMILESC1CCC(Cn2nc(C3CCOCC3)nc2C2CCNC2)CC1
InChIInChI=1S/C18H30N4O/c1-2-4-14(5-3-1)13-22-18(16-6-9-19-12-16)20-17(21-22)15-7-10-23-11-8-15/h14-16,19H,1-13H2
InChIKeyABBDFXDPVQAEHP-UHFFFAOYSA-N
XLogP2.83
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole?
The IUPAC name of 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole (CID 74235626) is 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole is C1CCC(Cn2nc(C3CCOCC3)nc2C2CCNC2)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole?
The InChIKey is ABBDFXDPVQAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-2-4-14(5-3-1)13-22-18(16-6-9-19-12-16)20-17(21-22)15-7-10-23-11-8-15/h14-16,19H,1-13H2.
What are the key properties of 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole?
1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole has a molecular weight of 318.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-pyrrolidin-3-yl-1,2,4-triazole is sourced from PubChem (CID 74235626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).