N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide

C12H14N4O2 — CID 115878496

IUPACN-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC1(CO)CCC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H14N4O2/c17-7-12(4-1-5-12)13-11(18)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,17H,1,4-5,7H2,(H,13,18)(H,14,15,16)
InChIKeyZEODOHLGDGSBQP-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.60
Rot. Bonds3

About N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide

N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide (PubChem CID 115878496) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide
PubChem CID115878496
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC1(CO)CCC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H14N4O2/c17-7-12(4-1-5-12)13-11(18)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,17H,1,4-5,7H2,(H,13,18)(H,14,15,16)
InChIKeyZEODOHLGDGSBQP-UHFFFAOYSA-N
XLogP0.60
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide (CID 115878496) is N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide is O=C(NC1(CO)CCC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is ZEODOHLGDGSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-7-12(4-1-5-12)13-11(18)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,17H,1,4-5,7H2,(H,13,18)(H,14,15,16).
What are the key properties of N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide?
N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 115878496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).