4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide

C17H13Cl3N4OS — CID 3636188

IUPAC4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N4OS/c18-12-4-1-10(2-5-12)16(25)21-8-15-22-17(24-23-15)26-9-11-3-6-13(19)7-14(11)20/h1-7H,8-9H2,(H,21,25)(H,22,23,24)
InChIKeyINJWHXFEVYNMKC-UHFFFAOYSA-N
MW427.74 g/mol
LogP4.99
Rot. Bonds6

About 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 3636188) has the molecular formula C17H13Cl3N4OS and a molecular weight of 427.74 g/mol. Its IUPAC name is 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID3636188
Molecular FormulaC17H13Cl3N4OS
Molecular Weight427.74 g/mol
Exact Mass425.99
IUPAC Name4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N4OS/c18-12-4-1-10(2-5-12)16(25)21-8-15-22-17(24-23-15)26-9-11-3-6-13(19)7-14(11)20/h1-7H,8-9H2,(H,21,25)(H,22,23,24)
InChIKeyINJWHXFEVYNMKC-UHFFFAOYSA-N
XLogP4.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide with MolForge

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Related Compounds

4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 5136039
N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
CID 3358707
4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 155963054
5-(4-tert-butylphenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 2743248
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
4-chloro-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3324338
4-chloro-N'-[2-(2,4-dichlorophenyl)acetyl]benzohydrazide
CID 7971635
2-(2,4-dichlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884808
N-[2-[[2-(2,4-dichlorophenyl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 47038490
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-chlorobenzamide
CID 79530127
3-amino-N-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 64525006
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 9180021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 3636188) is 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is O=C(NCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is INJWHXFEVYNMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4OS/c18-12-4-1-10(2-5-12)16(25)21-8-15-22-17(24-23-15)26-9-11-3-6-13(19)7-14(11)20/h1-7H,8-9H2,(H,21,25)(H,22,23,24).
What are the key properties of 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 427.74 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 3636188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).