N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H24N6OS — CID 1125359

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(N(C)C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H24N6OS/c1-4-27-20(17-8-6-5-7-9-17)24-25-21(27)29-15-19(28)23-22-14-16-10-12-18(13-11-16)26(2)3/h5-14H,4,15H2,1-3H3,(H,23,28)
InChIKeyAQACBPDMPNUEAF-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.27
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1125359) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1125359
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(N(C)C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H24N6OS/c1-4-27-20(17-8-6-5-7-9-17)24-25-21(27)29-15-19(28)23-22-14-16-10-12-18(13-11-16)26(2)3/h5-14H,4,15H2,1-3H3,(H,23,28)
InChIKeyAQACBPDMPNUEAF-UHFFFAOYSA-N
XLogP3.27
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125387
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1364352
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5443957
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135822481
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1394873
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125384
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135544922
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1125359) is N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NN=Cc2ccc(N(C)C)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AQACBPDMPNUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-4-27-20(17-8-6-5-7-9-17)24-25-21(27)29-15-19(28)23-22-14-16-10-12-18(13-11-16)26(2)3/h5-14H,4,15H2,1-3H3,(H,23,28).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1125359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).