(3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone

C10H10N4O2 — CID 3235777

IUPAC(3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2cnc(N)n2)cc1
InChIInChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-10(11)13-14/h2-6H,1H3,(H2,11,13)
InChIKeyVEXFYFAQGTUUIQ-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.56
Rot. Bonds2

About (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone

(3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone (PubChem CID 3235777) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone
PubChem CID3235777
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name(3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2cnc(N)n2)cc1
InChIInChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-10(11)13-14/h2-6H,1H3,(H2,11,13)
InChIKeyVEXFYFAQGTUUIQ-UHFFFAOYSA-N
XLogP0.56
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone (CID 3235777) is (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)n2cnc(N)n2)cc1.
What is the InChIKey of (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone?
The InChIKey is VEXFYFAQGTUUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-10(11)13-14/h2-6H,1H3,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone?
(3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone has a molecular weight of 218.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3235777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).