1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide

C11H12N4O — CID 651388

IUPAC1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C11H12N4O/c1-3-6-12-11(16)8-4-5-10-9(7-8)13-14-15(10)2/h3-5,7H,1,6H2,2H3,(H,12,16)
InChIKeyFMPKFCCCRCNEPR-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.88
Rot. Bonds3

About 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide

1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide (PubChem CID 651388) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide
PubChem CID651388
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C11H12N4O/c1-3-6-12-11(16)8-4-5-10-9(7-8)13-14-15(10)2/h3-5,7H,1,6H2,2H3,(H,12,16)
InChIKeyFMPKFCCCRCNEPR-UHFFFAOYSA-N
XLogP0.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide?
The IUPAC name of 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide (CID 651388) is 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide is C=CCNC(=O)c1ccc2c(c1)nnn2C.
What is the InChIKey of 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide?
The InChIKey is FMPKFCCCRCNEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-3-6-12-11(16)8-4-5-10-9(7-8)13-14-15(10)2/h3-5,7H,1,6H2,2H3,(H,12,16).
What are the key properties of 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide?
1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide has a molecular weight of 216.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-prop-2-enylbenzotriazole-5-carboxamide is sourced from PubChem (CID 651388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).