(3-amino-1,2,4-triazol-1-yl)-phenylmethanone

C9H8N4O — CID 701985

IUPAC(3-amino-1,2,4-triazol-1-yl)-phenylmethanone
SMILESNc1ncn(C(=O)c2ccccc2)n1
InChIInChI=1S/C9H8N4O/c10-9-11-6-13(12-9)8(14)7-4-2-1-3-5-7/h1-6H,(H2,10,12)
InChIKeyMXFPYXKIZFIHEF-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.55
Rot. Bonds1

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

(3-amino-1,2,4-triazol-1-yl)-phenylmethanone (PubChem CID 701985) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-1-yl)-phenylmethanone
PubChem CID701985
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name(3-amino-1,2,4-triazol-1-yl)-phenylmethanone
SMILESNc1ncn(C(=O)c2ccccc2)n1
InChIInChI=1S/C9H8N4O/c10-9-11-6-13(12-9)8(14)7-4-2-1-3-5-7/h1-6H,(H2,10,12)
InChIKeyMXFPYXKIZFIHEF-UHFFFAOYSA-N
XLogP0.55
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-1-yl)-phenylmethanone?
The IUPAC name of (3-amino-1,2,4-triazol-1-yl)-phenylmethanone (CID 701985) is (3-amino-1,2,4-triazol-1-yl)-phenylmethanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-1-yl)-phenylmethanone?
The canonical SMILES for (3-amino-1,2,4-triazol-1-yl)-phenylmethanone is Nc1ncn(C(=O)c2ccccc2)n1.
What is the InChIKey of (3-amino-1,2,4-triazol-1-yl)-phenylmethanone?
The InChIKey is MXFPYXKIZFIHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c10-9-11-6-13(12-9)8(14)7-4-2-1-3-5-7/h1-6H,(H2,10,12).
What are the key properties of (3-amino-1,2,4-triazol-1-yl)-phenylmethanone?
(3-amino-1,2,4-triazol-1-yl)-phenylmethanone has a molecular weight of 188.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-1-yl)-phenylmethanone is sourced from PubChem (CID 701985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).