N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide

C16H15ClN4O — CID 53051706

IUPACN-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)Nc3cccc(Cl)c3)ccc21
InChIInChI=1S/C16H15ClN4O/c1-2-8-21-15-7-6-11(9-14(15)19-20-21)16(22)18-13-5-3-4-12(17)10-13/h3-7,9-10H,2,8H2,1H3,(H,18,22)
InChIKeyVNWZRCSBEVCFRC-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.75
Rot. Bonds4

About N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide

N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide (PubChem CID 53051706) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
PubChem CID53051706
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)Nc3cccc(Cl)c3)ccc21
InChIInChI=1S/C16H15ClN4O/c1-2-8-21-15-7-6-11(9-14(15)19-20-21)16(22)18-13-5-3-4-12(17)10-13/h3-7,9-10H,2,8H2,1H3,(H,18,22)
InChIKeyVNWZRCSBEVCFRC-UHFFFAOYSA-N
XLogP3.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 53093322
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
1-ethyl-N-[3-(tetrazol-1-yl)phenyl]benzotriazole-5-carboxamide
CID 8852352
N-(2-chloro-4,6-dimethoxyphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051782
N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
N-[(2R)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075615
N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075614
ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
CID 53111407

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide (CID 53051706) is N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide is CCCn1nnc2cc(C(=O)Nc3cccc(Cl)c3)ccc21.
What is the InChIKey of N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide?
The InChIKey is VNWZRCSBEVCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-2-8-21-15-7-6-11(9-14(15)19-20-21)16(22)18-13-5-3-4-12(17)10-13/h3-7,9-10H,2,8H2,1H3,(H,18,22).
What are the key properties of N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide?
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide has a molecular weight of 314.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53051706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).