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

C19H20N6OS — CID 1125378

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide
SMILESCCn1c(SCC(=O)NN=C(C)c2cccnc2)nnc1-c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-3-25-18(15-8-5-4-6-9-15)23-24-19(25)27-13-17(26)22-21-14(2)16-10-7-11-20-12-16/h4-12H,3,13H2,1-2H3,(H,22,26)
InChIKeyLWCHKDJIFYCYLJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.99
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide (PubChem CID 1125378) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide
PubChem CID1125378
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide
SMILESCCn1c(SCC(=O)NN=C(C)c2cccnc2)nnc1-c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-3-25-18(15-8-5-4-6-9-15)23-24-19(25)27-13-17(26)22-21-14(2)16-10-7-11-20-12-16/h4-12H,3,13H2,1-2H3,(H,22,26)
InChIKeyLWCHKDJIFYCYLJ-UHFFFAOYSA-N
XLogP2.99
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6372520
N-[1-(4-chlorophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3593202
N-[1-(4-bromophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4615810
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4594448
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 1393604
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 136757662
N-[1-(3-bromophenyl)ethylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4220440
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 1354703
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6110284
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
CID 6109540

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide (CID 1125378) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide is CCn1c(SCC(=O)NN=C(C)c2cccnc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide?
The InChIKey is LWCHKDJIFYCYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-3-25-18(15-8-5-4-6-9-15)23-24-19(25)27-13-17(26)22-21-14(2)16-10-7-11-20-12-16/h4-12H,3,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide has a molecular weight of 380.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide is sourced from PubChem (CID 1125378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).