4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine

C29H32N8S3 — CID 2746798

IUPAC4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)n1
InChIInChI=1S/C29H32N8S3/c1-28(2,3)19-12-8-17(9-13-19)23-32-26(36-34-23)39-21-16-22(31-25(30-21)38-7)40-27-33-24(35-37-27)18-10-14-20(15-11-18)29(4,5)6/h8-16H,1-7H3,(H,32,34,36)(H,33,35,37)
InChIKeyCLFGGRYEHOHBEN-UHFFFAOYSA-N
MW588.83 g/mol
LogP7.67
Rot. Bonds7

About 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine

4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (PubChem CID 2746798) has the molecular formula C29H32N8S3 and a molecular weight of 588.83 g/mol. Its IUPAC name is 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
PubChem CID2746798
Molecular FormulaC29H32N8S3
Molecular Weight588.83 g/mol
Exact Mass588.19
IUPAC Name4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)n1
InChIInChI=1S/C29H32N8S3/c1-28(2,3)19-12-8-17(9-13-19)23-32-26(36-34-23)39-21-16-22(31-25(30-21)38-7)40-27-33-24(35-37-27)18-10-14-20(15-11-18)29(4,5)6/h8-16H,1-7H3,(H,32,34,36)(H,33,35,37)
InChIKeyCLFGGRYEHOHBEN-UHFFFAOYSA-N
XLogP7.67
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (CID 2746798) is 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is CSc1nc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)n1.
What is the InChIKey of 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The InChIKey is CLFGGRYEHOHBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8S3/c1-28(2,3)19-12-8-17(9-13-19)23-32-26(36-34-23)39-21-16-22(31-25(30-21)38-7)40-27-33-24(35-37-27)18-10-14-20(15-11-18)29(4,5)6/h8-16H,1-7H3,(H,32,34,36)(H,33,35,37).
What are the key properties of 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine has a molecular weight of 588.83 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 2746798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).