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

C16H18N4O2S3 — CID 18707968

IUPAC2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2ncc(S(C)(=O)=O)s2)n1-c1ccccc1
InChIInChI=1S/C16H18N4O2S3/c1-16(2,3)13-18-19-14(20(13)11-8-6-5-7-9-11)24-15-17-10-12(23-15)25(4,21)22/h5-10H,1-4H3
InChIKeyAROPFTJGOPQAIL-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.58
Rot. Bonds4

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

2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 18707968) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
PubChem CID18707968
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2ncc(S(C)(=O)=O)s2)n1-c1ccccc1
InChIInChI=1S/C16H18N4O2S3/c1-16(2,3)13-18-19-14(20(13)11-8-6-5-7-9-11)24-15-17-10-12(23-15)25(4,21)22/h5-10H,1-4H3
InChIKeyAROPFTJGOPQAIL-UHFFFAOYSA-N
XLogP3.58
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (CID 18707968) is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is CC(C)(C)c1nnc(Sc2ncc(S(C)(=O)=O)s2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The InChIKey is AROPFTJGOPQAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c1-16(2,3)13-18-19-14(20(13)11-8-6-5-7-9-11)24-15-17-10-12(23-15)25(4,21)22/h5-10H,1-4H3.
What are the key properties of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 394.55 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18707968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).