N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22ClN5O2S — CID 3170470

IUPACN-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccncc1
InChIInChI=1S/C20H22ClN5O2S/c1-14-4-5-16(12-17(14)21)23-18(27)13-29-20-25-24-19(15-6-8-22-9-7-15)26(20)10-3-11-28-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)
InChIKeyWQLHQMOHEOPLBV-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.07
Rot. Bonds9

About N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3170470) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3170470
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccncc1
InChIInChI=1S/C20H22ClN5O2S/c1-14-4-5-16(12-17(14)21)23-18(27)13-29-20-25-24-19(15-6-8-22-9-7-15)26(20)10-3-11-28-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)
InChIKeyWQLHQMOHEOPLBV-UHFFFAOYSA-N
XLogP4.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170481
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838
N-(2,6-dichlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35641941
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181215
N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9362831
N-(4-cyanophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9362899
2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7649021
2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16659236
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2527165
N-(3-chloro-4-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363022
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8940104

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3170470) is N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccncc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WQLHQMOHEOPLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-14-4-5-16(12-17(14)21)23-18(27)13-29-20-25-24-19(15-6-8-22-9-7-15)26(20)10-3-11-28-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3170470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).