4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid

C13H14N6O3 — CID 162663036

IUPAC4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid
SMILESC/C(=N\NC(N)=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C13H14N6O3/c1-7(15-17-13(14)22)11-8(2)19(18-16-11)10-5-3-9(4-6-10)12(20)21/h3-6H,1-2H3,(H,20,21)(H3,14,17,22)/b15-7+
InChIKeyMSDNZYYYRWSHGH-VIZOYTHASA-N
MW302.29 g/mol
LogP0.67
Rot. Bonds4

About 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid

4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid (PubChem CID 162663036) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid
PubChem CID162663036
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid
SMILESC/C(=N\NC(N)=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C13H14N6O3/c1-7(15-17-13(14)22)11-8(2)19(18-16-11)10-5-3-9(4-6-10)12(20)21/h3-6H,1-2H3,(H,20,21)(H3,14,17,22)/b15-7+
InChIKeyMSDNZYYYRWSHGH-VIZOYTHASA-N
XLogP0.67
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid (CID 162663036) is 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid is C/C(=N\NC(N)=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid?
The InChIKey is MSDNZYYYRWSHGH-VIZOYTHASA-N. The full InChI is InChI=1S/C13H14N6O3/c1-7(15-17-13(14)22)11-8(2)19(18-16-11)10-5-3-9(4-6-10)12(20)21/h3-6H,1-2H3,(H,20,21)(H3,14,17,22)/b15-7+.
What are the key properties of 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid?
4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid has a molecular weight of 302.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid is sourced from PubChem (CID 162663036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).