N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

C22H22Cl2N4O3S — CID 2969790

IUPACN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESC=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(CO)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22Cl2N4O3S/c1-3-10-28-20(19(12-29)25-21(30)15-5-7-16(31-2)8-6-15)26-27-22(28)32-13-14-4-9-17(23)18(24)11-14/h3-9,11,19,29H,1,10,12-13H2,2H3,(H,25,30)
InChIKeyNRIALKIKKKHZFU-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.54
Rot. Bonds10

About N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 2969790) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
PubChem CID2969790
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESC=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(CO)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22Cl2N4O3S/c1-3-10-28-20(19(12-29)25-21(30)15-5-7-16(31-2)8-6-15)26-27-22(28)32-13-14-4-9-17(23)18(24)11-14/h3-9,11,19,29H,1,10,12-13H2,2H3,(H,25,30)
InChIKeyNRIALKIKKKHZFU-UHFFFAOYSA-N
XLogP4.54
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Triazole 1b
CID 121237835
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2222484
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2968527
4-methoxy-N-{1-[5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 2972063
N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methoxybenzamide
CID 2972645
N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-hydroxyethyl)-4-methoxybenzamide
CID 2974705
N-[2-hydroxy-1-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 2977461
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 6495949
N-(5-Cyclohexylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-4-methoxy-benzamide
CID 1092745
N-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1243932

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 2969790) is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(CO)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The InChIKey is NRIALKIKKKHZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-3-10-28-20(19(12-29)25-21(30)15-5-7-16(31-2)8-6-15)26-27-22(28)32-13-14-4-9-17(23)18(24)11-14/h3-9,11,19,29H,1,10,12-13H2,2H3,(H,25,30).
What are the key properties of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 493.42 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 2969790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).