N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

C17H17N5O3S — CID 1169843

IUPACN'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)NNC(=O)c2ccco2)cc1
InChIInChI=1S/C17H17N5O3S/c1-11-5-7-13(8-6-11)22-12(2)18-21-17(22)26-10-15(23)19-20-16(24)14-4-3-9-25-14/h3-9H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyNTIWHAHJMCNJJL-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.03
Rot. Bonds5

About N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 1169843) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID1169843
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)NNC(=O)c2ccco2)cc1
InChIInChI=1S/C17H17N5O3S/c1-11-5-7-13(8-6-11)22-12(2)18-21-17(22)26-10-15(23)19-20-16(24)14-4-3-9-25-14/h3-9H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyNTIWHAHJMCNJJL-UHFFFAOYSA-N
XLogP2.03
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide with MolForge

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Related Compounds

2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,5-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855348
(5-Furan-2-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 652024
Neuraminidase-IN-6
CID 71006404
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 1045572
2-(5-Cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 648868
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 650362
N-[4-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 653799
2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(furan-2-ylmethyl)acetamide
CID 661329
N-[3-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 661469
2-((4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-ethylphenyl)acetamide
CID 662544
2-(5-Furan-2-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 865609

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (CID 1169843) is N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is Cc1ccc(-n2c(C)nnc2SCC(=O)NNC(=O)c2ccco2)cc1.
What is the InChIKey of N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is NTIWHAHJMCNJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-11-5-7-13(8-6-11)22-12(2)18-21-17(22)26-10-15(23)19-20-16(24)14-4-3-9-25-14/h3-9H,10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 371.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 1169843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).