N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide

C19H18ClN5O3S — CID 3358707

IUPACN-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nc(SCC(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C19H18ClN5O3S/c1-28-15-8-2-12(3-9-15)18(27)21-10-16-23-19(25-24-16)29-11-17(26)22-14-6-4-13(20)5-7-14/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24,25)
InChIKeyCOVMFXAOXQAIKL-UHFFFAOYSA-N
MW431.91 g/mol
LogP3.13
Rot. Bonds8

About N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide

N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide (PubChem CID 3358707) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
PubChem CID3358707
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC NameN-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nc(SCC(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C19H18ClN5O3S/c1-28-15-8-2-12(3-9-15)18(27)21-10-16-23-19(25-24-16)29-11-17(26)22-14-6-4-13(20)5-7-14/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24,25)
InChIKeyCOVMFXAOXQAIKL-UHFFFAOYSA-N
XLogP3.13
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide 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-(3,5-dichlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3530182
N-(4-methoxyphenyl)-2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132761
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 3636188
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17246108

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide (CID 3358707) is N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nc(SCC(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide?
The InChIKey is COVMFXAOXQAIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-28-15-8-2-12(3-9-15)18(27)21-10-16-23-19(25-24-16)29-11-17(26)22-14-6-4-13(20)5-7-14/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24,25).
What are the key properties of N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide?
N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide has a molecular weight of 431.91 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 3358707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).