N-tert-butyl-1-methylbenzotriazole-5-carboxamide

C12H16N4O — CID 644913

IUPACN-tert-butyl-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C12H16N4O/c1-12(2,3)13-11(17)8-5-6-10-9(7-8)14-15-16(10)4/h5-7H,1-4H3,(H,13,17)
InChIKeyDQPVHHGDWRCRCB-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.50
Rot. Bonds1

About N-tert-butyl-1-methylbenzotriazole-5-carboxamide

N-tert-butyl-1-methylbenzotriazole-5-carboxamide (PubChem CID 644913) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-tert-butyl-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-methylbenzotriazole-5-carboxamide
PubChem CID644913
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-tert-butyl-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C12H16N4O/c1-12(2,3)13-11(17)8-5-6-10-9(7-8)14-15-16(10)4/h5-7H,1-4H3,(H,13,17)
InChIKeyDQPVHHGDWRCRCB-UHFFFAOYSA-N
XLogP1.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-tert-butyl-1-methylbenzotriazole-5-carboxamide (CID 644913) is N-tert-butyl-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-tert-butyl-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-tert-butyl-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)NC(C)(C)C)ccc21.
What is the InChIKey of N-tert-butyl-1-methylbenzotriazole-5-carboxamide?
The InChIKey is DQPVHHGDWRCRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-12(2,3)13-11(17)8-5-6-10-9(7-8)14-15-16(10)4/h5-7H,1-4H3,(H,13,17).
What are the key properties of N-tert-butyl-1-methylbenzotriazole-5-carboxamide?
N-tert-butyl-1-methylbenzotriazole-5-carboxamide has a molecular weight of 232.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 644913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).