N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide

C13H12N4O2 — CID 977007

IUPACN-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCc3ccco3)ccc21
InChIInChI=1S/C13H12N4O2/c1-17-12-5-4-9(7-11(12)15-16-17)13(18)14-8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H,14,18)
InChIKeyYBBOMFVOUVGZEE-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.49
Rot. Bonds3

About N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide

N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide (PubChem CID 977007) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide
PubChem CID977007
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC NameN-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCc3ccco3)ccc21
InChIInChI=1S/C13H12N4O2/c1-17-12-5-4-9(7-11(12)15-16-17)13(18)14-8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H,14,18)
InChIKeyYBBOMFVOUVGZEE-UHFFFAOYSA-N
XLogP1.49
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide (CID 977007) is N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)NCc3ccco3)ccc21.
What is the InChIKey of N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide?
The InChIKey is YBBOMFVOUVGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-17-12-5-4-9(7-11(12)15-16-17)13(18)14-8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H,14,18).
What are the key properties of N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide?
N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide has a molecular weight of 256.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 977007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).