N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide

C19H24ClN5O2S — CID 6495608

IUPACN-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H24ClN5O2S/c1-25-16(11-17(26)22-15-10-6-5-9-14(15)20)23-24-19(25)28-12-18(27)21-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,21,27)(H,22,26)
InChIKeyJOOYEFBAAGAUEB-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.19
Rot. Bonds7

About N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide

N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 6495608) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
PubChem CID6495608
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC NameN-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H24ClN5O2S/c1-25-16(11-17(26)22-15-10-6-5-9-14(15)20)23-24-19(25)28-12-18(27)21-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,21,27)(H,22,26)
InChIKeyJOOYEFBAAGAUEB-UHFFFAOYSA-N
XLogP3.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855124
Cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 652595
(4-Chloro-phenyl)-[4-methyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156390
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(2-chloro-phenyl)-urea
CID 645127
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503
2-[[5-[(2-Chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
CID 649426
2-(5-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3,4-dichlorophenyl)acetamide
CID 986486
N-(2-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150608
methyl [(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1206607

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (CID 6495608) is N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is JOOYEFBAAGAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-25-16(11-17(26)22-15-10-6-5-9-14(15)20)23-24-19(25)28-12-18(27)21-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,21,27)(H,22,26).
What are the key properties of N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 421.95 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 6495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).