1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea

C14H12N8O — CID 69312505

IUPAC1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea
SMILESNc1cccc(-c2ncc(NC(=O)Nc3cnccn3)nn2)c1
InChIInChI=1S/C14H12N8O/c15-10-3-1-2-9(6-10)13-18-8-12(21-22-13)20-14(23)19-11-7-16-4-5-17-11/h1-8H,15H2,(H2,17,19,20,21,23)
InChIKeySQHNVNNRIAUCRK-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.55
Rot. Bonds3

About 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea

1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea (PubChem CID 69312505) has the molecular formula C14H12N8O and a molecular weight of 308.31 g/mol. Its IUPAC name is 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea.

Molecular Properties

Compound Name1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea
PubChem CID69312505
Molecular FormulaC14H12N8O
Molecular Weight308.31 g/mol
Exact Mass308.11
IUPAC Name1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea
SMILESNc1cccc(-c2ncc(NC(=O)Nc3cnccn3)nn2)c1
InChIInChI=1S/C14H12N8O/c15-10-3-1-2-9(6-10)13-18-8-12(21-22-13)20-14(23)19-11-7-16-4-5-17-11/h1-8H,15H2,(H2,17,19,20,21,23)
InChIKeySQHNVNNRIAUCRK-UHFFFAOYSA-N
XLogP1.55
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-pyrazin-2-ylurea
CID 110492436
4-amino-N-pyrazin-2-ylbenzamide
CID 43616023
1-(4-chloro-2-pyridinyl)-3-pyrazin-2-ylurea
CID 108893898
1-(2,4-difluorophenyl)-3-pyrazin-2-ylurea
CID 970790
1-(2-chlorophenyl)-3-pyrazin-2-ylurea
CID 5078272
1-(2-fluoro-4-iodophenyl)-3-pyrazin-2-ylurea
CID 110492640
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pyrazin-2-ylurea
CID 110492529
1-(3-amino-5-hydroxy-1,2,4-benzotriazin-7-yl)-3-pyrazin-2-ylurea
CID 136658805
2-(2-aminophenoxy)-N-pyrazin-2-ylacetamide
CID 43616028
2-amino-3-methyl-N-pyrazin-2-ylbenzamide
CID 43616017
1-(8-chloroquinolin-4-yl)-3-pyrazin-2-ylurea
CID 24859295
1-[(3,4-dimethoxyphenyl)methyl]-3-pyrazin-2-ylurea
CID 110492414

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea?
The IUPAC name of 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea (CID 69312505) is 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea.
What is the SMILES notation for 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea?
The canonical SMILES for 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea is Nc1cccc(-c2ncc(NC(=O)Nc3cnccn3)nn2)c1.
What is the InChIKey of 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea?
The InChIKey is SQHNVNNRIAUCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N8O/c15-10-3-1-2-9(6-10)13-18-8-12(21-22-13)20-14(23)19-11-7-16-4-5-17-11/h1-8H,15H2,(H2,17,19,20,21,23).
What are the key properties of 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea?
1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea has a molecular weight of 308.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminophenyl)-1,2,4-triazin-6-yl]-3-pyrazin-2-ylurea is sourced from PubChem (CID 69312505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).