N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide

C12H16N4O — CID 35977988

IUPACN-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
InChIKeyONKYUGFAMPVNLE-MRVPVSSYSA-N
MW232.29 g/mol
LogP1.73
Rot. Bonds3

About N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide

N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 35977988) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID35977988
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
InChIKeyONKYUGFAMPVNLE-MRVPVSSYSA-N
XLogP1.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide (CID 35977988) is N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide is CC(C)[C@@H](C)NC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is ONKYUGFAMPVNLE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide?
N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 232.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 35977988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).