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

C13H17N7OS — CID 7830126

IUPAC2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(/C=N\Nc2nc(SCC(N)=O)n[nH]2)cc1
InChIInChI=1S/C13H17N7OS/c1-20(2)10-5-3-9(4-6-10)7-15-17-12-16-13(19-18-12)22-8-11(14)21/h3-7H,8H2,1-2H3,(H2,14,21)(H2,16,17,18,19)/b15-7-
InChIKeyMYTQCQYQUQRTMQ-CHHVJCJISA-N
MW319.39 g/mol
LogP0.89
Rot. Bonds7

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

2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7830126) has the molecular formula C13H17N7OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7830126
Molecular FormulaC13H17N7OS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(/C=N\Nc2nc(SCC(N)=O)n[nH]2)cc1
InChIInChI=1S/C13H17N7OS/c1-20(2)10-5-3-9(4-6-10)7-15-17-12-16-13(19-18-12)22-8-11(14)21/h3-7H,8H2,1-2H3,(H2,14,21)(H2,16,17,18,19)/b15-7-
InChIKeyMYTQCQYQUQRTMQ-CHHVJCJISA-N
XLogP0.89
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.89
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]-N-[(4-methylphenyl)methyl]acetamide
CID 7830719
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
CID 7830143
2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17369065
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
N-(3,4-dimethoxyphenyl)-2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135995506
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
4-[(Z)-[[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135958666
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3630417
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine
CID 6210254
2-[[5-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17287591
2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135619687

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]acetamide?
The IUPAC name of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7830126) is 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)c1ccc(/C=N\Nc2nc(SCC(N)=O)n[nH]2)cc1.
What is the InChIKey of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MYTQCQYQUQRTMQ-CHHVJCJISA-N. The full InChI is InChI=1S/C13H17N7OS/c1-20(2)10-5-3-9(4-6-10)7-15-17-12-16-13(19-18-12)22-8-11(14)21/h3-7H,8H2,1-2H3,(H2,14,21)(H2,16,17,18,19)/b15-7-.
What are the key properties of 2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 319.39 g/mol, XLogP of 0.89, 7 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]acetamide is sourced from PubChem (CID 7830126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).