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

C11H9F4N9O2 — CID 174715269

IUPAC1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2cc(F)c(F)c(F)c2F)c(N(N)C(N)=O)n1
InChIInChI=1S/C11H9F4N9O2/c12-3-1-2(4(13)6(15)5(3)14)7-8(23(18)9(16)25)20-11(22-21-7)24(19)10(17)26/h1H,18-19H2,(H2,16,25)(H2,17,26)
InChIKeyXSFPSJDEGJECIG-UHFFFAOYSA-N
MW375.25 g/mol
LogP-0.39
Rot. Bonds3

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

1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea (PubChem CID 174715269) has the molecular formula C11H9F4N9O2 and a molecular weight of 375.25 g/mol. Its IUPAC name is 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea.

Molecular Properties

Compound Name1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea
PubChem CID174715269
Molecular FormulaC11H9F4N9O2
Molecular Weight375.25 g/mol
Exact Mass375.08
IUPAC Name1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2cc(F)c(F)c(F)c2F)c(N(N)C(N)=O)n1
InChIInChI=1S/C11H9F4N9O2/c12-3-1-2(4(13)6(15)5(3)14)7-8(23(18)9(16)25)20-11(22-21-7)24(19)10(17)26/h1H,18-19H2,(H2,16,25)(H2,17,26)
InChIKeyXSFPSJDEGJECIG-UHFFFAOYSA-N
XLogP-0.39
TPSA183.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Phenyl-1,2,4-triazine-3,5-diamine
CID 21814735
3,5-Diamino-6-[p-trifluoromethylphenyl]-1,2,4-triazine
CID 604039
3,5-Diamino-6-[m-trifluoromethylphenyl]-1,2,4-triazine
CID 604040
6-(2,3,4,5-Tetrafluorophenyl)-1,2,4-triazine-3,5-diamine
CID 15388905
6-(2-Fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 68690921
6-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 85803143
6-(3,4-Difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 86229085
6-(2,3,4,5,6-Pentafluorophenyl)-1,2,4-triazine-3,5-diamine
CID 15388904
6-(2-Fluorophenyl)-3-methyl-1,2,4-triazin-5-amine
CID 23003186
6-[2-(Trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 23311136
5-Phenyl-6-(3,4,5-trifluorophenyl)-1,2,4-triazin-3-amine
CID 53354626
6-(3,5-Difluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53354630

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea?
The IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea (CID 174715269) is 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea.
What is the SMILES notation for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea?
The canonical SMILES for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea is NC(=O)N(N)c1nnc(-c2cc(F)c(F)c(F)c2F)c(N(N)C(N)=O)n1.
What is the InChIKey of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea?
The InChIKey is XSFPSJDEGJECIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N9O2/c12-3-1-2(4(13)6(15)5(3)14)7-8(23(18)9(16)25)20-11(22-21-7)24(19)10(17)26/h1H,18-19H2,(H2,16,25)(H2,17,26).
What are the key properties of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea?
1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea has a molecular weight of 375.25 g/mol, XLogP of -0.39, 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-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-yl]urea is sourced from PubChem (CID 174715269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).