4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole

C13H14N4O2S3 — CID 167915071

IUPAC4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCCn1cc(CS(=O)(=O)Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C13H14N4O2S3/c1-2-17-5-11(15-16-17)8-22(18,19)9-12-7-21-13(14-12)10-3-4-20-6-10/h3-7H,2,8-9H2,1H3
InChIKeyZHVCNIFWLFENOK-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.60
Rot. Bonds6

About 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole

4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 167915071) has the molecular formula C13H14N4O2S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID167915071
Molecular FormulaC13H14N4O2S3
Molecular Weight354.48 g/mol
Exact Mass354.03
IUPAC Name4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCCn1cc(CS(=O)(=O)Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C13H14N4O2S3/c1-2-17-5-11(15-16-17)8-22(18,19)9-12-7-21-13(14-12)10-3-4-20-6-10/h3-7H,2,8-9H2,1H3
InChIKeyZHVCNIFWLFENOK-UHFFFAOYSA-N
XLogP2.60
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-(methylsulfonylmethyl)-1,3-thiazole
CID 166373193
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 55071920
2-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-ol
CID 111469884
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
4-[(5-phenyltetrazol-2-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 35416899
2-ethyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 78817000
(2S)-1-pyrazol-1-yl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 95274931
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8751448
2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 31313736
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8880989
N-[4-(ethylsulfonylamino)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55960719
2-thiophen-3-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 8687190

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole (CID 167915071) is 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole is CCn1cc(CS(=O)(=O)Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is ZHVCNIFWLFENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S3/c1-2-17-5-11(15-16-17)8-22(18,19)9-12-7-21-13(14-12)10-3-4-20-6-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole?
4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 354.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 167915071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).