4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one

C12H21N3O — CID 50984929

IUPAC4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1C1CCCCCC1
InChIInChI=1S/C12H21N3O/c1-2-7-11-13-14-12(16)15(11)10-8-5-3-4-6-9-10/h10H,2-9H2,1H3,(H,14,16)
InChIKeySCMJLFGFAUOMGU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.42
Rot. Bonds3

About 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one

4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one (PubChem CID 50984929) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one
PubChem CID50984929
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1C1CCCCCC1
InChIInChI=1S/C12H21N3O/c1-2-7-11-13-14-12(16)15(11)10-8-5-3-4-6-9-10/h10H,2-9H2,1H3,(H,14,16)
InChIKeySCMJLFGFAUOMGU-UHFFFAOYSA-N
XLogP2.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one (CID 50984929) is 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one is CCCc1n[nH]c(=O)n1C1CCCCCC1.
What is the InChIKey of 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SCMJLFGFAUOMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-7-11-13-14-12(16)15(11)10-8-5-3-4-6-9-10/h10H,2-9H2,1H3,(H,14,16).
What are the key properties of 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one?
4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 223.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyl-3-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50984929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).