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

C21H24ClN5OS — CID 27393082

IUPAC4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C21H24ClN5OS/c1-4-26-19(16-9-11-18(22)12-10-16)24-27(21(26)29)14-25(3)13-15-5-7-17(8-6-15)20(28)23-2/h5-12H,4,13-14H2,1-3H3,(H,23,28)
InChIKeyCVULFKJEKUZSHV-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.20
Rot. Bonds7

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

4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 27393082) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID27393082
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C21H24ClN5OS/c1-4-26-19(16-9-11-18(22)12-10-16)24-27(21(26)29)14-25(3)13-15-5-7-17(8-6-15)20(28)23-2/h5-12H,4,13-14H2,1-3H3,(H,23,28)
InChIKeyCVULFKJEKUZSHV-UHFFFAOYSA-N
XLogP4.20
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide (CID 27393082) is 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide is CCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S.
What is the InChIKey of 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is CVULFKJEKUZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-4-26-19(16-9-11-18(22)12-10-16)24-27(21(26)29)14-25(3)13-15-5-7-17(8-6-15)20(28)23-2/h5-12H,4,13-14H2,1-3H3,(H,23,28).
What are the key properties of 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide?
4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 429.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 27393082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).