2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C21H25N7OS — CID 7830719

IUPAC2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2n[nH]c(N/N=C\c3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C21H25N7OS/c1-15-4-6-16(7-5-15)12-22-19(29)14-30-21-24-20(26-27-21)25-23-13-17-8-10-18(11-9-17)28(2)3/h4-11,13H,12,14H2,1-3H3,(H,22,29)(H2,24,25,26,27)/b23-13-
InChIKeyUYGNAUHNKMIGJA-QRVIBDJDSA-N
MW423.55 g/mol
LogP3.03
Rot. Bonds9

About 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 7830719) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID7830719
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2n[nH]c(N/N=C\c3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C21H25N7OS/c1-15-4-6-16(7-5-15)12-22-19(29)14-30-21-24-20(26-27-21)25-23-13-17-8-10-18(11-9-17)28(2)3/h4-11,13H,12,14H2,1-3H3,(H,22,29)(H2,24,25,26,27)/b23-13-
InChIKeyUYGNAUHNKMIGJA-QRVIBDJDSA-N
XLogP3.03
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
CID 7830143
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8885275
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 28977822
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135897511
N-(furan-2-ylmethyl)-2-[[5-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977826
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28875219
2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 7830719) is 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2n[nH]c(N/N=C\c3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is UYGNAUHNKMIGJA-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-15-4-6-16(7-5-15)12-22-19(29)14-30-21-24-20(26-27-21)25-23-13-17-8-10-18(11-9-17)28(2)3/h4-11,13H,12,14H2,1-3H3,(H,22,29)(H2,24,25,26,27)/b23-13-.
What are the key properties of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 423.55 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 7830719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).