N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide

C17H16ClN5O2S — CID 26854171

IUPACN'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide
SMILESCCn1nnc2cc(C(=O)NNC(=O)CSc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C17H16ClN5O2S/c1-2-23-15-8-3-11(9-14(15)19-22-23)17(25)21-20-16(24)10-26-13-6-4-12(18)5-7-13/h3-9H,2,10H2,1H3,(H,20,24)(H,21,25)
InChIKeyUPMUSSBXHGRGMP-UHFFFAOYSA-N
MW389.87 g/mol
LogP2.66
Rot. Bonds5

About N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide

N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide (PubChem CID 26854171) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide
PubChem CID26854171
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide
SMILESCCn1nnc2cc(C(=O)NNC(=O)CSc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C17H16ClN5O2S/c1-2-23-15-8-3-11(9-14(15)19-22-23)17(25)21-20-16(24)10-26-13-6-4-12(18)5-7-13/h3-9H,2,10H2,1H3,(H,20,24)(H,21,25)
InChIKeyUPMUSSBXHGRGMP-UHFFFAOYSA-N
XLogP2.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.66
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

N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-(diethylamino)benzohydrazide
CID 7434037
4-chloro-N'-[2-(4-methoxyphenyl)sulfanylacetyl]benzohydrazide
CID 26649394
N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-1-ethylbenzotriazole-5-carboxamide
CID 94183539
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 55578936
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-ethylbenzotriazole-5-carbohydrazide
CID 26853821
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide (CID 26854171) is N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide is CCn1nnc2cc(C(=O)NNC(=O)CSc3ccc(Cl)cc3)ccc21.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide?
The InChIKey is UPMUSSBXHGRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-2-23-15-8-3-11(9-14(15)19-22-23)17(25)21-20-16(24)10-26-13-6-4-12(18)5-7-13/h3-9H,2,10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide?
N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-ethylbenzotriazole-5-carbohydrazide has a molecular weight of 389.87 g/mol, XLogP of 2.66, 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]-1-ethylbenzotriazole-5-carbohydrazide is sourced from PubChem (CID 26854171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).