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

C22H22N4O2S2 — CID 19731044

IUPAC4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22N4O2S2/c1-4-26-20(16-10-11-18(27-2)19(12-16)28-3)24-25-22(26)30-14-17-13-29-21(23-17)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3
InChIKeyBFQHBZKISXMVNS-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.40
Rot. Bonds8

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

4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19731044) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID19731044
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22N4O2S2/c1-4-26-20(16-10-11-18(27-2)19(12-16)28-3)24-25-22(26)30-14-17-13-29-21(23-17)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3
InChIKeyBFQHBZKISXMVNS-UHFFFAOYSA-N
XLogP5.40
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 34512877
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
4-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731654
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112782074
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19728718
2-(3,4-dimethoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31280363
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17401757
4-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19635954

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19731044) is 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is BFQHBZKISXMVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-4-26-20(16-10-11-18(27-2)19(12-16)28-3)24-25-22(26)30-14-17-13-29-21(23-17)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3.
What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 438.58 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19731044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).