1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea

C11H12BrN9O2 — CID 174708757

IUPAC1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2cccc(Br)c2)c(N(N)C(N)=O)n1
InChIInChI=1S/C11H12BrN9O2/c12-6-3-1-2-5(4-6)7-8(20(15)9(13)22)17-11(19-18-7)21(16)10(14)23/h1-4H,15-16H2,(H2,13,22)(H2,14,23)
InChIKeyIBBABYIJWNLOFW-UHFFFAOYSA-N
MW382.18 g/mol
LogP-0.18
Rot. Bonds3

About 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea

1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea (PubChem CID 174708757) has the molecular formula C11H12BrN9O2 and a molecular weight of 382.18 g/mol. Its IUPAC name is 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea.

Molecular Properties

Compound Name1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea
PubChem CID174708757
Molecular FormulaC11H12BrN9O2
Molecular Weight382.18 g/mol
Exact Mass381.03
IUPAC Name1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2cccc(Br)c2)c(N(N)C(N)=O)n1
InChIInChI=1S/C11H12BrN9O2/c12-6-3-1-2-5(4-6)7-8(20(15)9(13)22)17-11(19-18-7)21(16)10(14)23/h1-4H,15-16H2,(H2,13,22)(H2,14,23)
InChIKeyIBBABYIJWNLOFW-UHFFFAOYSA-N
XLogP-0.18
TPSA183.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-Diamino-6-(2-bromophenyl)-1,2,4-tri-azine
CID 23311131
6-Bromo-5-phenyl-1,2,4-triazin-3-amine
CID 86676114
1-Amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea
CID 174708614
1-Amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea
CID 174715269
1-Amino-1-[3-[amino(carbamoyl)amino]-6-[2,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea
CID 174892814
1-Amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea
CID 175284295
6-(2-Bromophenyl)-1,2,4-triazine-3,5-diamine;methanol
CID 139055217
[5,6-Bis(4-bromophenyl)-1,2,4-triazin-3-yl]hydrazine
CID 139228441
6-(5-Bromo-2-fluorophenyl)-1,2,4-triazin-5-amine
CID 116823067
6-(5-Bromo-2-fluorophenyl)-3-methyl-1,2,4-triazin-5-amine
CID 116823505
6-(5-bromo-2-fluorophenyl)-N,3-dimethyl-1,2,4-triazin-5-amine
CID 116823627
3-(3-Bromophenyl)-6-phenyl-1,2,4-triazin-5-ylamine
CID 6403257

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea?
The IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea (CID 174708757) is 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea.
What is the SMILES notation for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea?
The canonical SMILES for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea is NC(=O)N(N)c1nnc(-c2cccc(Br)c2)c(N(N)C(N)=O)n1.
What is the InChIKey of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea?
The InChIKey is IBBABYIJWNLOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN9O2/c12-6-3-1-2-5(4-6)7-8(20(15)9(13)22)17-11(19-18-7)21(16)10(14)23/h1-4H,15-16H2,(H2,13,22)(H2,14,23).
What are the key properties of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea?
1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea has a molecular weight of 382.18 g/mol, XLogP of -0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(3-bromophenyl)-1,2,4-triazin-5-yl]urea is sourced from PubChem (CID 174708757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).