N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C18H16Cl2N4OS2 — CID 2958781

IUPACN-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2cccs2)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4OS2/c1-2-7-24-16(10-21-17(25)15-4-3-8-26-15)22-23-18(24)27-11-12-5-6-13(19)9-14(12)20/h2-6,8-9H,1,7,10-11H2,(H,21,25)
InChIKeyXNFVFHWAYAFTOI-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.05
Rot. Bonds8

About N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 2958781) has the molecular formula C18H16Cl2N4OS2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID2958781
Molecular FormulaC18H16Cl2N4OS2
Molecular Weight439.39 g/mol
Exact Mass438.01
IUPAC NameN-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2cccs2)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4OS2/c1-2-7-24-16(10-21-17(25)15-4-3-8-26-15)22-23-18(24)27-11-12-5-6-13(19)9-14(12)20/h2-6,8-9H,1,7,10-11H2,(H,21,25)
InChIKeyXNFVFHWAYAFTOI-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{[5-({2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2214229
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
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-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-(1-{5-[(3,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-3-methylbutyl)-2-thiophenecarboxamide
CID 2958279
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497700
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497696
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497731
N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2091546
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 2209961

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 2958781) is N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is C=CCn1c(CNC(=O)c2cccs2)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is XNFVFHWAYAFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS2/c1-2-7-24-16(10-21-17(25)15-4-3-8-26-15)22-23-18(24)27-11-12-5-6-13(19)9-14(12)20/h2-6,8-9H,1,7,10-11H2,(H,21,25).
What are the key properties of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 2958781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).