4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide

C19H23N5OS2 — CID 9323214

IUPAC4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(-c2cccs2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C19H23N5OS2/c1-4-23-17(16-6-5-11-27-16)21-24(19(23)26)13-22(3)12-14-7-9-15(10-8-14)18(25)20-2/h5-11H,4,12-13H2,1-3H3,(H,20,25)
InChIKeyPWHCTVVFDCUQSU-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.61
Rot. Bonds7

About 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide

4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 9323214) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID9323214
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(-c2cccs2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C19H23N5OS2/c1-4-23-17(16-6-5-11-27-16)21-24(19(23)26)13-22(3)12-14-7-9-15(10-8-14)18(25)20-2/h5-11H,4,12-13H2,1-3H3,(H,20,25)
InChIKeyPWHCTVVFDCUQSU-UHFFFAOYSA-N
XLogP3.61
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 27393082
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323700
N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 27393052
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323985
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 38744450
cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285696

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide (CID 9323214) is 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide is CCn1c(-c2cccs2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S.
What is the InChIKey of 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is PWHCTVVFDCUQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-4-23-17(16-6-5-11-27-16)21-24(19(23)26)13-22(3)12-14-7-9-15(10-8-14)18(25)20-2/h5-11H,4,12-13H2,1-3H3,(H,20,25).
What are the key properties of 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 401.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9323214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).