N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide

C12H14Cl2N4OS — CID 4024218

IUPACN-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C12H14Cl2N4OS/c1-2-3-4-15-10(19)7-20-12-17-16-11-9(14)5-8(13)6-18(11)12/h5-6H,2-4,7H2,1H3,(H,15,19)
InChIKeyKNZZKWMXRMJYTC-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.04
Rot. Bonds6

About N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide

N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide (PubChem CID 4024218) has the molecular formula C12H14Cl2N4OS and a molecular weight of 333.24 g/mol. Its IUPAC name is N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
PubChem CID4024218
Molecular FormulaC12H14Cl2N4OS
Molecular Weight333.24 g/mol
Exact Mass332.03
IUPAC NameN-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C12H14Cl2N4OS/c1-2-3-4-15-10(19)7-20-12-17-16-11-9(14)5-8(13)6-18(11)12/h5-6H,2-4,7H2,1H3,(H,15,19)
InChIKeyKNZZKWMXRMJYTC-UHFFFAOYSA-N
XLogP3.04
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(2R)-2-ethylhexyl]acetamide
CID 135773611
N-[(4-chlorophenyl)methyl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 4214364
ethyl N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]carbamate
CID 3557511
N-[(2-chlorophenyl)methyl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 3931199
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7878390
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]benzamide
CID 7878429
N-(2-acetylphenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 2522652
methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7878626
1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
CID 29180949
N-carbamoyl-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 47135677
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7878273
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-2-methoxybenzamide
CID 7878452

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide (CID 4024218) is N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide?
The InChIKey is KNZZKWMXRMJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4OS/c1-2-3-4-15-10(19)7-20-12-17-16-11-9(14)5-8(13)6-18(11)12/h5-6H,2-4,7H2,1H3,(H,15,19).
What are the key properties of N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide?
N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide has a molecular weight of 333.24 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4024218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).