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

C21H18ClN5OS2 — CID 2594890

IUPAC2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1
InChIInChI=1S/C21H18ClN5OS2/c1-14-17(22)5-2-6-18(14)27-20(15-7-9-23-10-8-15)25-26-21(27)30-13-19(28)24-12-16-4-3-11-29-16/h2-11H,12-13H2,1H3,(H,24,28)
InChIKeySKBHZTVRTKVJAR-UHFFFAOYSA-N
MW456.00 g/mol
LogP4.76
Rot. Bonds7

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

2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2594890) has the molecular formula C21H18ClN5OS2 and a molecular weight of 456.00 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2594890
Molecular FormulaC21H18ClN5OS2
Molecular Weight456.00 g/mol
Exact Mass455.06
IUPAC Name2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1
InChIInChI=1S/C21H18ClN5OS2/c1-14-17(22)5-2-6-18(14)27-20(15-7-9-23-10-8-15)25-26-21(27)30-13-19(28)24-12-16-4-3-11-29-16/h2-11H,12-13H2,1H3,(H,24,28)
InChIKeySKBHZTVRTKVJAR-UHFFFAOYSA-N
XLogP4.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.00
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1081370
N-Thiophen-2-ylmethyl-2-(1-o-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 652572
N-(3-chloro-2-methylphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993511
N-(3-Chloro-2-methyl-phenyl)-2-(4-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1176944
N-(3-Chloro-4-methyl-phenyl)-2-(4-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1176945
2-{[4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-N-[5-(2,5-dichlorobenzyl)-1,3-thiazol-2-yl]acetamide
CID 1187788
N-{2-[4-allyl-5-({2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2212582
N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2346983
N-(2-chloropyridin-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618297
N-[(2-Chlorophenyl)methyl]-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309240
2-[4-(4-Chloro-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 3214434

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 2594890) is 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SKBHZTVRTKVJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS2/c1-14-17(22)5-2-6-18(14)27-20(15-7-9-23-10-8-15)25-26-21(27)30-13-19(28)24-12-16-4-3-11-29-16/h2-11H,12-13H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 456.00 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2594890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).