N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide

C17H18ClN5OS2 — CID 31679905

IUPACN-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(CSc2nncn2-c2ccc(C)c(Cl)c2)cs1
InChIInChI=1S/C17H18ClN5OS2/c1-4-22(12(3)24)16-20-13(8-25-16)9-26-17-21-19-10-23(17)14-6-5-11(2)15(18)7-14/h5-8,10H,4,9H2,1-3H3
InChIKeyDFFOTVDROMFKMN-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide

N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 31679905) has the molecular formula C17H18ClN5OS2 and a molecular weight of 407.95 g/mol. Its IUPAC name is N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID31679905
Molecular FormulaC17H18ClN5OS2
Molecular Weight407.95 g/mol
Exact Mass407.06
IUPAC NameN-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(CSc2nncn2-c2ccc(C)c(Cl)c2)cs1
InChIInChI=1S/C17H18ClN5OS2/c1-4-22(12(3)24)16-20-13(8-25-16)9-26-17-21-19-10-23(17)14-6-5-11(2)15(18)7-14/h5-8,10H,4,9H2,1-3H3
InChIKeyDFFOTVDROMFKMN-UHFFFAOYSA-N
XLogP4.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24667355
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40583205
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 46528733
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 17466158
N-[4-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 33325060
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
N-ethyl-N-[4-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31207857
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide (CID 31679905) is N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide is CCN(C(C)=O)c1nc(CSc2nncn2-c2ccc(C)c(Cl)c2)cs1.
What is the InChIKey of N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is DFFOTVDROMFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS2/c1-4-22(12(3)24)16-20-13(8-25-16)9-26-17-21-19-10-23(17)14-6-5-11(2)15(18)7-14/h5-8,10H,4,9H2,1-3H3.
What are the key properties of N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 407.95 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 31679905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).