4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one

C12H23N3O — CID 129132220

IUPAC4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1ncn(C(C)(CC)CCC)c1=O
InChIInChI=1S/C12H23N3O/c1-5-8-12(4,7-3)14-10-13-15(9-6-2)11(14)16/h10H,5-9H2,1-4H3
InChIKeyKUPPPDJQPACXFI-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.38
Rot. Bonds6

About 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one

4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one (PubChem CID 129132220) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one
PubChem CID129132220
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1ncn(C(C)(CC)CCC)c1=O
InChIInChI=1S/C12H23N3O/c1-5-8-12(4,7-3)14-10-13-15(9-6-2)11(14)16/h10H,5-9H2,1-4H3
InChIKeyKUPPPDJQPACXFI-UHFFFAOYSA-N
XLogP2.38
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one (CID 129132220) is 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one is CCCn1ncn(C(C)(CC)CCC)c1=O.
What is the InChIKey of 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one?
The InChIKey is KUPPPDJQPACXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-8-12(4,7-3)14-10-13-15(9-6-2)11(14)16/h10H,5-9H2,1-4H3.
What are the key properties of 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one?
4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one has a molecular weight of 225.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylhexan-3-yl)-2-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 129132220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).