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

C11H10F3N9O2 — CID 174708614

IUPAC1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2ccc(F)c(F)c2F)c(N(N)C(N)=O)n1
InChIInChI=1S/C11H10F3N9O2/c12-4-2-1-3(5(13)6(4)14)7-8(22(17)9(15)24)19-11(21-20-7)23(18)10(16)25/h1-2H,17-18H2,(H2,15,24)(H2,16,25)
InChIKeyPCZWHRLCKKOGNP-UHFFFAOYSA-N
MW357.26 g/mol
LogP-0.53
Rot. Bonds3

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

1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea (PubChem CID 174708614) has the molecular formula C11H10F3N9O2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea.

Molecular Properties

Compound Name1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea
PubChem CID174708614
Molecular FormulaC11H10F3N9O2
Molecular Weight357.26 g/mol
Exact Mass357.09
IUPAC Name1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2ccc(F)c(F)c2F)c(N(N)C(N)=O)n1
InChIInChI=1S/C11H10F3N9O2/c12-4-2-1-3(5(13)6(4)14)7-8(22(17)9(15)24)19-11(21-20-7)23(18)10(16)25/h1-2H,17-18H2,(H2,15,24)(H2,16,25)
InChIKeyPCZWHRLCKKOGNP-UHFFFAOYSA-N
XLogP-0.53
TPSA183.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea?
The IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea (CID 174708614) is 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea.
What is the SMILES notation for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea?
The canonical SMILES for 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea is NC(=O)N(N)c1nnc(-c2ccc(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-trifluorophenyl)-1,2,4-triazin-5-yl]urea?
The InChIKey is PCZWHRLCKKOGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N9O2/c12-4-2-1-3(5(13)6(4)14)7-8(22(17)9(15)24)19-11(21-20-7)23(18)10(16)25/h1-2H,17-18H2,(H2,15,24)(H2,16,25).
What are the key properties of 1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea?
1-amino-1-[3-[amino(carbamoyl)amino]-6-(2,3,4-trifluorophenyl)-1,2,4-triazin-5-yl]urea has a molecular weight of 357.26 g/mol, XLogP of -0.53, 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-trifluorophenyl)-1,2,4-triazin-5-yl]urea is sourced from PubChem (CID 174708614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).