4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one

C16H29N5O — CID 141232979

IUPAC4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one
SMILESCn1nc(CCN2CCNCC2)n(CC2CCCCC2)c1=O
InChIInChI=1S/C16H29N5O/c1-19-16(22)21(13-14-5-3-2-4-6-14)15(18-19)7-10-20-11-8-17-9-12-20/h14,17H,2-13H2,1H3
InChIKeySDMFDDWNMZFFFJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP0.61
Rot. Bonds5

About 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one

4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one (PubChem CID 141232979) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one
PubChem CID141232979
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one
SMILESCn1nc(CCN2CCNCC2)n(CC2CCCCC2)c1=O
InChIInChI=1S/C16H29N5O/c1-19-16(22)21(13-14-5-3-2-4-6-14)15(18-19)7-10-20-11-8-17-9-12-20/h14,17H,2-13H2,1H3
InChIKeySDMFDDWNMZFFFJ-UHFFFAOYSA-N
XLogP0.61
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one (CID 141232979) is 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one is Cn1nc(CCN2CCNCC2)n(CC2CCCCC2)c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is SDMFDDWNMZFFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-19-16(22)21(13-14-5-3-2-4-6-14)15(18-19)7-10-20-11-8-17-9-12-20/h14,17H,2-13H2,1H3.
What are the key properties of 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one?
4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 307.44 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 141232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).