N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide

C13H18N4O — CID 56718117

IUPACN-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide
SMILESCCC(C)N(CC)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H18N4O/c1-4-9(3)17(5-2)13(18)10-6-7-11-12(8-10)15-16-14-11/h6-9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyFNMDZRSPJNTWQN-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.22
Rot. Bonds4

About N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide

N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide (PubChem CID 56718117) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide
PubChem CID56718117
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide
SMILESCCC(C)N(CC)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H18N4O/c1-4-9(3)17(5-2)13(18)10-6-7-11-12(8-10)15-16-14-11/h6-9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyFNMDZRSPJNTWQN-UHFFFAOYSA-N
XLogP2.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide (CID 56718117) is N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide is CCC(C)N(CC)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide?
The InChIKey is FNMDZRSPJNTWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-9(3)17(5-2)13(18)10-6-7-11-12(8-10)15-16-14-11/h6-9H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide?
N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 56718117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).