N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20Cl2N4O2S — CID 17383736

IUPACN-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C17H20Cl2N4O2S/c1-23-15(3-2-8-25-14-7-4-11(18)9-13(14)19)21-22-17(23)26-10-16(24)20-12-5-6-12/h4,7,9,12H,2-3,5-6,8,10H2,1H3,(H,20,24)
InChIKeyCOLHCVDOZBQLTR-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.50
Rot. Bonds9

About N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17383736) has the molecular formula C17H20Cl2N4O2S and a molecular weight of 415.35 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17383736
Molecular FormulaC17H20Cl2N4O2S
Molecular Weight415.35 g/mol
Exact Mass414.07
IUPAC NameN-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C17H20Cl2N4O2S/c1-23-15(3-2-8-25-14-7-4-11(18)9-13(14)19)21-22-17(23)26-10-16(24)20-12-5-6-12/h4,7,9,12H,2-3,5-6,8,10H2,1H3,(H,20,24)
InChIKeyCOLHCVDOZBQLTR-UHFFFAOYSA-N
XLogP3.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.50
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

N-cyclopropyl-2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166953
N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5184891
methyl 2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302636
3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
CID 4286182
N-cyclopentyl-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639827
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2980605
2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17302634
2,4-dichloro-N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339401
methyl 2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 17269534
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 654951
2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2988768
N-cyclopentyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633257

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17383736) is N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is COLHCVDOZBQLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S/c1-23-15(3-2-8-25-14-7-4-11(18)9-13(14)19)21-22-17(23)26-10-16(24)20-12-5-6-12/h4,7,9,12H,2-3,5-6,8,10H2,1H3,(H,20,24).
What are the key properties of N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 415.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17383736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).