3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

C17H18N6S2 — CID 155559771

IUPAC3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCSc1nncc(-c2cnnc(Sc3ccc(C(C)(C)C)cc3)n2)n1
InChIInChI=1S/C17H18N6S2/c1-17(2,3)11-5-7-12(8-6-11)25-16-21-14(10-19-23-16)13-9-18-22-15(20-13)24-4/h5-10H,1-4H3
InChIKeyBCBJYVFKMHKCBB-UHFFFAOYSA-N
MW370.51 g/mol
LogP3.89
Rot. Bonds4

About 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (PubChem CID 155559771) has the molecular formula C17H18N6S2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
PubChem CID155559771
Molecular FormulaC17H18N6S2
Molecular Weight370.51 g/mol
Exact Mass370.10
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCSc1nncc(-c2cnnc(Sc3ccc(C(C)(C)C)cc3)n2)n1
InChIInChI=1S/C17H18N6S2/c1-17(2,3)11-5-7-12(8-6-11)25-16-21-14(10-19-23-16)13-9-18-22-15(20-13)24-4/h5-10H,1-4H3
InChIKeyBCBJYVFKMHKCBB-UHFFFAOYSA-N
XLogP3.89
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (CID 155559771) is 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is CSc1nncc(-c2cnnc(Sc3ccc(C(C)(C)C)cc3)n2)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The InChIKey is BCBJYVFKMHKCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S2/c1-17(2,3)11-5-7-12(8-6-11)25-16-21-14(10-19-23-16)13-9-18-22-15(20-13)24-4/h5-10H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine has a molecular weight of 370.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is sourced from PubChem (CID 155559771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).