2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

C18H20ClN5OS — CID 53067586

IUPAC2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESCCCSCCCNC(=O)c1ccc(-n2nnc3cccnc32)cc1Cl
InChIInChI=1S/C18H20ClN5OS/c1-2-10-26-11-4-9-21-18(25)14-7-6-13(12-15(14)19)24-17-16(22-23-24)5-3-8-20-17/h3,5-8,12H,2,4,9-11H2,1H3,(H,21,25)
InChIKeyKRYUMAYXPCMFHA-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.73
Rot. Bonds8

About 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 53067586) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
PubChem CID53067586
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESCCCSCCCNC(=O)c1ccc(-n2nnc3cccnc32)cc1Cl
InChIInChI=1S/C18H20ClN5OS/c1-2-10-26-11-4-9-21-18(25)14-7-6-13(12-15(14)19)24-17-16(22-23-24)5-3-8-20-17/h3,5-8,12H,2,4,9-11H2,1H3,(H,21,25)
InChIKeyKRYUMAYXPCMFHA-UHFFFAOYSA-N
XLogP3.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-ethylphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067557
2-chloro-N-[(3-fluorophenyl)methyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067588
N-(3-acetylphenyl)-2-chloro-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067570
2-chloro-N-(2,5-difluorophenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067593
2-chloro-N-(2-methoxy-5-methylphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067576
N-(3-pyrrolidin-1-ylpropyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069742
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006218
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067547
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069744
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006219
1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928025
N-(5-chloro-2,4-dimethoxyphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006189

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 53067586) is 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is CCCSCCCNC(=O)c1ccc(-n2nnc3cccnc32)cc1Cl.
What is the InChIKey of 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is KRYUMAYXPCMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-2-10-26-11-4-9-21-18(25)14-7-6-13(12-15(14)19)24-17-16(22-23-24)5-3-8-20-17/h3,5-8,12H,2,4,9-11H2,1H3,(H,21,25).
What are the key properties of 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 389.91 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-propylsulfanylpropyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 53067586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).