5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one

C14H20N4O — CID 135658782

IUPAC5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)CCn1nc(CNc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H20N4O/c1-11(2)8-9-18-14(19)16-13(17-18)10-15-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,16,17,19)
InChIKeyDDDLSJOJIWICMF-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.23
Rot. Bonds6

About 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one

5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one (PubChem CID 135658782) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
PubChem CID135658782
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)CCn1nc(CNc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H20N4O/c1-11(2)8-9-18-14(19)16-13(17-18)10-15-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,16,17,19)
InChIKeyDDDLSJOJIWICMF-UHFFFAOYSA-N
XLogP2.23
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one (CID 135658782) is 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one is CC(C)CCn1nc(CNc2ccccc2)[nH]c1=O.
What is the InChIKey of 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The InChIKey is DDDLSJOJIWICMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11(2)8-9-18-14(19)16-13(17-18)10-15-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,16,17,19).
What are the key properties of 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one has a molecular weight of 260.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).