1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one

C19H29N7O — CID 72838650

IUPAC1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCc1nc(Cn2cncn2)nn1CC1CCCCC1
InChIInChI=1S/C19H29N7O/c27-19-9-5-11-24(19)10-4-8-18-22-17(13-25-15-20-14-21-25)23-26(18)12-16-6-2-1-3-7-16/h14-16H,1-13H2
InChIKeyMXBIQGORMAGGHH-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.05
Rot. Bonds8

About 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 72838650) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID72838650
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCc1nc(Cn2cncn2)nn1CC1CCCCC1
InChIInChI=1S/C19H29N7O/c27-19-9-5-11-24(19)10-4-8-18-22-17(13-25-15-20-14-21-25)23-26(18)12-16-6-2-1-3-7-16/h14-16H,1-13H2
InChIKeyMXBIQGORMAGGHH-UHFFFAOYSA-N
XLogP2.05
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one (CID 72838650) is 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one is O=C1CCCN1CCCc1nc(Cn2cncn2)nn1CC1CCCCC1.
What is the InChIKey of 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is MXBIQGORMAGGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c27-19-9-5-11-24(19)10-4-8-18-22-17(13-25-15-20-14-21-25)23-26(18)12-16-6-2-1-3-7-16/h14-16H,1-13H2.
What are the key properties of 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 371.49 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 72838650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).