N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide

C19H18ClN5O2S — CID 60520668

IUPACN'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide
SMILESCc1cccc(-n2nnc(C(=O)NNC(=O)CSc3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C19H18ClN5O2S/c1-12-4-3-5-15(10-12)25-13(2)18(22-24-25)19(27)23-21-17(26)11-28-16-8-6-14(20)7-9-16/h3-10H,11H2,1-2H3,(H,21,26)(H,23,27)
InChIKeySOFFYDALFBROGD-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.09
Rot. Bonds5

About N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide

N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide (PubChem CID 60520668) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide
PubChem CID60520668
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide
SMILESCc1cccc(-n2nnc(C(=O)NNC(=O)CSc3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C19H18ClN5O2S/c1-12-4-3-5-15(10-12)25-13(2)18(22-24-25)19(27)23-21-17(26)11-28-16-8-6-14(20)7-9-16/h3-10H,11H2,1-2H3,(H,21,26)(H,23,27)
InChIKeySOFFYDALFBROGD-UHFFFAOYSA-N
XLogP3.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(3-methylphenyl)-N'-[2-(2-phenylphenoxy)acetyl]triazole-4-carbohydrazide
CID 60520886
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 6493805
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045
(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55883783
N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
CID 55883015
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide
CID 55886109
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
5-methyl-1-(3-methylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]triazole-4-carboxamide
CID 55912526

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide (CID 60520668) is N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide is Cc1cccc(-n2nnc(C(=O)NNC(=O)CSc3ccc(Cl)cc3)c2C)c1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
The InChIKey is SOFFYDALFBROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-12-4-3-5-15(10-12)25-13(2)18(22-24-25)19(27)23-21-17(26)11-28-16-8-6-14(20)7-9-16/h3-10H,11H2,1-2H3,(H,21,26)(H,23,27).
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide has a molecular weight of 415.91 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide is sourced from PubChem (CID 60520668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).