N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide

C17H17ClN4O — CID 960956

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIInChI=1S/C17H17ClN4O/c1-11(2)8-17(23)19-14-10-16-15(9-13(14)18)20-22(21-16)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,23)
InChIKeyDADQRQISLBVNMC-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.06
Rot. Bonds4

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide (PubChem CID 960956) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide
PubChem CID960956
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIInChI=1S/C17H17ClN4O/c1-11(2)8-17(23)19-14-10-16-15(9-13(14)18)20-22(21-16)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,23)
InChIKeyDADQRQISLBVNMC-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 737745
N-(6-chloro-2-phenylbenzotriazol-5-yl)propanamide
CID 648531
N-(6-chloro-2-phenylbenzotriazol-5-yl)acetamide
CID 652622
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-methylpropanamide
CID 738267
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 881898
2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]propanamide
CID 952244
N-(6-chloro-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2,2-dimethylpropanamide
CID 960954
3-methyl-N-(2-phenylbenzotriazol-5-yl)butanamide
CID 1121188
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-2H-1,2,3-benzotriazol-5-yl]acetamide
CID 1348154
2-methyl-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)propanamide
CID 2880864
N-[2-(4-chlorophenyl)benzotriazol-5-yl]acetamide
CID 56683400
2-(4-chlorophenyl)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide
CID 1047576

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide (CID 960956) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide?
The InChIKey is DADQRQISLBVNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-11(2)8-17(23)19-14-10-16-15(9-13(14)18)20-22(21-16)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,23).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide has a molecular weight of 328.80 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3-methylbutanamide is sourced from PubChem (CID 960956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).