4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one

C9H10N4O2 — CID 609801

IUPAC4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2n[nH]c(=O)n2N)cc1
InChIInChI=1S/C9H10N4O2/c1-15-7-4-2-6(3-5-7)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKeyPAQAQOSGQLXCDU-UHFFFAOYSA-N
MW206.21 g/mol
LogP-0.04
Rot. Bonds2

About 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one

4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 609801) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID609801
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2n[nH]c(=O)n2N)cc1
InChIInChI=1S/C9H10N4O2/c1-15-7-4-2-6(3-5-7)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKeyPAQAQOSGQLXCDU-UHFFFAOYSA-N
XLogP-0.04
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one (CID 609801) is 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one is COc1ccc(-c2n[nH]c(=O)n2N)cc1.
What is the InChIKey of 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is PAQAQOSGQLXCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-15-7-4-2-6(3-5-7)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14).
What are the key properties of 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 206.21 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 609801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).