[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate

C12H11IN4O4 — CID 169403892

IUPAC[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(I)c1OC(C)=O
InChIInChI=1S/C12H11IN4O4/c1-5(18)21-11-7(13)3-6(4-8(11)20-2)9-10(12(14)19)16-17-15-9/h3-4H,1-2H3,(H2,14,19)(H,15,16,17)
InChIKeyBNUADZZNXNBGFD-UHFFFAOYSA-N
MW402.15 g/mol
LogP1.11
Rot. Bonds4

About [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate

[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate (PubChem CID 169403892) has the molecular formula C12H11IN4O4 and a molecular weight of 402.15 g/mol. Its IUPAC name is [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
PubChem CID169403892
Molecular FormulaC12H11IN4O4
Molecular Weight402.15 g/mol
Exact Mass401.98
IUPAC Name[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(I)c1OC(C)=O
InChIInChI=1S/C12H11IN4O4/c1-5(18)21-11-7(13)3-6(4-8(11)20-2)9-10(12(14)19)16-17-15-9/h3-4H,1-2H3,(H2,14,19)(H,15,16,17)
InChIKeyBNUADZZNXNBGFD-UHFFFAOYSA-N
XLogP1.11
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
CID 169404065
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169404144
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169403795
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169404272
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 4-methylbenzoate
CID 169403764
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081

Frequently Asked Questions

What is the IUPAC name of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate (CID 169403892) is [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate is COc1cc(-c2n[nH]nc2C(N)=O)cc(I)c1OC(C)=O.
What is the InChIKey of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is BNUADZZNXNBGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O4/c1-5(18)21-11-7(13)3-6(4-8(11)20-2)9-10(12(14)19)16-17-15-9/h3-4H,1-2H3,(H2,14,19)(H,15,16,17).
What are the key properties of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate?
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 402.15 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 169403892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).