4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

C20H19N5OS2 — CID 17401757

IUPAC4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCOCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C20H19N5OS2/c1-26-12-11-25-18(15-7-9-21-10-8-15)23-24-20(25)28-14-17-13-27-19(22-17)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3
InChIKeyPCDNHXXYNVBNSL-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.40
Rot. Bonds8

About 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 17401757) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID17401757
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCOCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C20H19N5OS2/c1-26-12-11-25-18(15-7-9-21-10-8-15)23-24-20(25)28-14-17-13-27-19(22-17)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3
InChIKeyPCDNHXXYNVBNSL-UHFFFAOYSA-N
XLogP4.40
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 30764305
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 34512877
3-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 17449103
2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 46516089
2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 30760056
4-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 39522277
4-[4-(2-methoxyethyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 33030387
3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 23969470
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 24580256

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 17401757) is 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is COCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccncc1.
What is the InChIKey of 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is PCDNHXXYNVBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-26-12-11-25-18(15-7-9-21-10-8-15)23-24-20(25)28-14-17-13-27-19(22-17)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 17401757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).