[2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C18H18N4O4 — CID 25065998

IUPAC[2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-n3cncn3)cc2N)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4/c1-24-15-6-11(7-16(25-2)18(15)26-3)17(23)13-5-4-12(8-14(13)19)22-10-20-9-21-22/h4-10H,19H2,1-3H3
InChIKeyDEAILASDYVPHLH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.11
Rot. Bonds6

About [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 25065998) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID25065998
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-n3cncn3)cc2N)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4/c1-24-15-6-11(7-16(25-2)18(15)26-3)17(23)13-5-4-12(8-14(13)19)22-10-20-9-21-22/h4-10H,19H2,1-3H3
InChIKeyDEAILASDYVPHLH-UHFFFAOYSA-N
XLogP2.11
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 25065998) is [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(-n3cncn3)cc2N)cc(OC)c1OC.
What is the InChIKey of [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DEAILASDYVPHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-24-15-6-11(7-16(25-2)18(15)26-3)17(23)13-5-4-12(8-14(13)19)22-10-20-9-21-22/h4-10H,19H2,1-3H3.
What are the key properties of [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 354.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 25065998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).