2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole

C10H14N4O2S3 — CID 18708054

IUPAC2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCC(C)(C)c1ncn(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C10H14N4O2S3/c1-10(2,3)8-12-6-14(13-8)18-9-11-5-7(17-9)19(4,15)16/h5-6H,1-4H3
InChIKeyLOUVJZGNMJTTLG-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.99
Rot. Bonds3

About 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole

2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 18708054) has the molecular formula C10H14N4O2S3 and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
PubChem CID18708054
Molecular FormulaC10H14N4O2S3
Molecular Weight318.45 g/mol
Exact Mass318.03
IUPAC Name2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCC(C)(C)c1ncn(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C10H14N4O2S3/c1-10(2,3)8-12-6-14(13-8)18-9-11-5-7(17-9)19(4,15)16/h5-6H,1-4H3
InChIKeyLOUVJZGNMJTTLG-UHFFFAOYSA-N
XLogP1.99
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-Methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707535
5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707638
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18707709
5-Methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
CID 18707928
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
CID 18707957
2-(1-Ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18708017
2-[(3-Tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
CID 18708058
5-Methylsulfonyl-2-(1-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708090
2-[(5-Tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18708390
2-[1-(3-Methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18708570
2-[(3-Butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
CID 18708573
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
CID 18708685

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (CID 18708054) is 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is CC(C)(C)c1ncn(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The InChIKey is LOUVJZGNMJTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S3/c1-10(2,3)8-12-6-14(13-8)18-9-11-5-7(17-9)19(4,15)16/h5-6H,1-4H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 318.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18708054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).