N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C15H18Cl2N4O2S — CID 78759447

IUPACN-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1cnnc1SC(C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C15H18Cl2N4O2S/c1-10(14(22)19-12-6-3-5-11(16)13(12)17)24-15-20-18-9-21(15)7-4-8-23-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,22)
InChIKeyBINPFRQQTSHRTB-UHFFFAOYSA-N
MW389.31 g/mol
LogP3.74
Rot. Bonds8

About N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 78759447) has the molecular formula C15H18Cl2N4O2S and a molecular weight of 389.31 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID78759447
Molecular FormulaC15H18Cl2N4O2S
Molecular Weight389.31 g/mol
Exact Mass388.05
IUPAC NameN-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1cnnc1SC(C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C15H18Cl2N4O2S/c1-10(14(22)19-12-6-3-5-11(16)13(12)17)24-15-20-18-9-21(15)7-4-8-23-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,22)
InChIKeyBINPFRQQTSHRTB-UHFFFAOYSA-N
XLogP3.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 53.74
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-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 78865907
N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235611
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841159
1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 72899413
N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 78759546
N-(2,3-dichlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535943
(2R)-N-(3-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40679669
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819723
N-(2,3-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2955781
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 51245048
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55524999

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 78759447) is N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCCn1cnnc1SC(C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BINPFRQQTSHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2S/c1-10(14(22)19-12-6-3-5-11(16)13(12)17)24-15-20-18-9-21(15)7-4-8-23-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,22).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 389.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 78759447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).