2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide

C17H18N6O3S — CID 7925823

IUPAC2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(N/N=C\c3ccco3)n2)c(C)c1
InChIInChI=1S/C17H18N6O3S/c1-11-8-12(25-2)5-6-14(11)19-15(24)10-27-17-20-16(22-23-17)21-18-9-13-4-3-7-26-13/h3-9H,10H2,1-2H3,(H,19,24)(H2,20,21,22,23)/b18-9-
InChIKeyRWQRFIYDLLAKQM-NVMNQCDNSA-N
MW386.44 g/mol
LogP2.89
Rot. Bonds8

About 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide

2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide (PubChem CID 7925823) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
PubChem CID7925823
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(N/N=C\c3ccco3)n2)c(C)c1
InChIInChI=1S/C17H18N6O3S/c1-11-8-12(25-2)5-6-14(11)19-15(24)10-27-17-20-16(22-23-17)21-18-9-13-4-3-7-26-13/h3-9H,10H2,1-2H3,(H,19,24)(H2,20,21,22,23)/b18-9-
InChIKeyRWQRFIYDLLAKQM-NVMNQCDNSA-N
XLogP2.89
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7926577
2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 71834729
N-(3-fluorophenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7942247
N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28701394
N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977669
N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135900734
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28762149
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
CID 17346027
N,N-diethyl-2-[[5-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135556729
2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 17075969

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide (CID 7925823) is 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide is COc1ccc(NC(=O)CSc2n[nH]c(N/N=C\c3ccco3)n2)c(C)c1.
What is the InChIKey of 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
The InChIKey is RWQRFIYDLLAKQM-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-11-8-12(25-2)5-6-14(11)19-15(24)10-27-17-20-16(22-23-17)21-18-9-13-4-3-7-26-13/h3-9H,10H2,1-2H3,(H,19,24)(H2,20,21,22,23)/b18-9-.
What are the key properties of 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide has a molecular weight of 386.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide is sourced from PubChem (CID 7925823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).