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

C10H12N4O — CID 135656157

IUPAC5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H12N4O/c1-14-10(15)12-9(13-14)7-11-8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H,12,13,15)
InChIKeyMTQSGCQOHYCBLW-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.72
Rot. Bonds3

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

5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135656157) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135656157
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H12N4O/c1-14-10(15)12-9(13-14)7-11-8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H,12,13,15)
InChIKeyMTQSGCQOHYCBLW-UHFFFAOYSA-N
XLogP0.72
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 135656157) is 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CNc2ccccc2)[nH]c1=O.
What is the InChIKey of 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is MTQSGCQOHYCBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c1-14-10(15)12-9(13-14)7-11-8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H,12,13,15).
What are the key properties of 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 204.23 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135656157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).