N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23ClN4OS2 — CID 1022011

IUPACN-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C22H23ClN4OS2/c1-2-12-27-20(15-29-14-18-8-10-19(23)11-9-18)25-26-22(27)30-16-21(28)24-13-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,24,28)
InChIKeyICFPGIZHCTVQMV-UHFFFAOYSA-N
MW459.04 g/mol
LogP4.96
Rot. Bonds11

About N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1022011) has the molecular formula C22H23ClN4OS2 and a molecular weight of 459.04 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1022011
Molecular FormulaC22H23ClN4OS2
Molecular Weight459.04 g/mol
Exact Mass458.10
IUPAC NameN-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C22H23ClN4OS2/c1-2-12-27-20(15-29-14-18-8-10-19(23)11-9-18)25-26-22(27)30-16-21(28)24-13-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,24,28)
InChIKeyICFPGIZHCTVQMV-UHFFFAOYSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.04
LogP ≤ 54.96
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

2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
2-[5-(2-Chloro-phenyl)-1H-[1,2,4]triazol-3-ylsulfanyl]-N-cyclohexyl-acetamide
CID 1086725
N-benzyl-2-[(4-ethyl-5-{[(4-fluorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022006
N-benzyl-2-[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022009
2-[(4-allyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 1022012
2-({4-allyl-5-[(benzylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide
CID 1022013
N-(2-{5-[(3,4-dichlorobenzyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
CID 2213734
3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2224203
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3957928
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4031513
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1022011) is N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ICFPGIZHCTVQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS2/c1-2-12-27-20(15-29-14-18-8-10-19(23)11-9-18)25-26-22(27)30-16-21(28)24-13-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,24,28).
What are the key properties of N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.04 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1022011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).