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

C13H11F6N9O2 — CID 175284295

IUPAC1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N(N)C(N)=O)n1
InChIInChI=1S/C13H11F6N9O2/c14-12(15,16)5-1-4(2-6(3-5)13(17,18)19)7-8(27(22)9(20)29)24-11(26-25-7)28(23)10(21)30/h1-3H,22-23H2,(H2,20,29)(H2,21,30)
InChIKeyQWAOWVCNNGMNDU-UHFFFAOYSA-N
MW439.28 g/mol
LogP1.09
Rot. Bonds3

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

1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea (PubChem CID 175284295) has the molecular formula C13H11F6N9O2 and a molecular weight of 439.28 g/mol. Its IUPAC name is 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea.

Molecular Properties

Compound Name1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea
PubChem CID175284295
Molecular FormulaC13H11F6N9O2
Molecular Weight439.28 g/mol
Exact Mass439.09
IUPAC Name1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea
SMILESNC(=O)N(N)c1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N(N)C(N)=O)n1
InChIInChI=1S/C13H11F6N9O2/c14-12(15,16)5-1-4(2-6(3-5)13(17,18)19)7-8(27(22)9(20)29)24-11(26-25-7)28(23)10(21)30/h1-3H,22-23H2,(H2,20,29)(H2,21,30)
InChIKeyQWAOWVCNNGMNDU-UHFFFAOYSA-N
XLogP1.09
TPSA183.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea?
The IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea (CID 175284295) is 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea.
What is the SMILES notation for 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea?
The canonical SMILES for 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea is NC(=O)N(N)c1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N(N)C(N)=O)n1.
What is the InChIKey of 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea?
The InChIKey is QWAOWVCNNGMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N9O2/c14-12(15,16)5-1-4(2-6(3-5)13(17,18)19)7-8(27(22)9(20)29)24-11(26-25-7)28(23)10(21)30/h1-3H,22-23H2,(H2,20,29)(H2,21,30).
What are the key properties of 1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea?
1-amino-1-[3-[amino(carbamoyl)amino]-6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea has a molecular weight of 439.28 g/mol, XLogP of 1.09, 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-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]urea is sourced from PubChem (CID 175284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).