4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

C17H20N4S2 — CID 2743984

IUPAC4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cs1
InChIInChI=1S/C17H20N4S2/c1-11-18-14(9-22-11)10-23-16-19-15(20-21-16)12-5-7-13(8-6-12)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20,21)
InChIKeyCBGUAMJWIUOZAZ-UHFFFAOYSA-N
MW344.51 g/mol
LogP4.83
Rot. Bonds4

About 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (PubChem CID 2743984) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
PubChem CID2743984
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cs1
InChIInChI=1S/C17H20N4S2/c1-11-18-14(9-22-11)10-23-16-19-15(20-21-16)12-5-7-13(8-6-12)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20,21)
InChIKeyCBGUAMJWIUOZAZ-UHFFFAOYSA-N
XLogP4.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (CID 2743984) is 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is Cc1nc(CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cs1.
What is the InChIKey of 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The InChIKey is CBGUAMJWIUOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-11-18-14(9-22-11)10-23-16-19-15(20-21-16)12-5-7-13(8-6-12)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20,21).
What are the key properties of 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole has a molecular weight of 344.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 2743984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).