4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

C12H13N5S2 — CID 17449951

IUPAC4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(Sc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C12H13N5S2/c1-12(2,3)10-15-11(17-16-10)19-9-7-4-5-18-8(7)13-6-14-9/h4-6H,1-3H3,(H,15,16,17)
InChIKeyAHYMWGOLFFXJBD-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.26
Rot. Bonds2

About 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 17449951) has the molecular formula C12H13N5S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID17449951
Molecular FormulaC12H13N5S2
Molecular Weight291.40 g/mol
Exact Mass291.06
IUPAC Name4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(Sc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C12H13N5S2/c1-12(2,3)10-15-11(17-16-10)19-9-7-4-5-18-8(7)13-6-14-9/h4-6H,1-3H3,(H,15,16,17)
InChIKeyAHYMWGOLFFXJBD-UHFFFAOYSA-N
XLogP3.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Thieno[2,3-d]pyrimidin-4-ylsulfanylthieno[2,3-d]pyrimidin-4-amine
CID 16340198
3-cyclopropyl-4-methyl-5-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}-4H-1,2,4-triazole
CID 17463099
3-ethyl-5-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}-4H-1,2,4-triazole
CID 18168020
4-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53599016
4-(1-Methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 2377964
4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 16229768
4-Hydrazinothieno[2,3-d]pyrimidine
CID 736619
4-(1-Cyclopropyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 9207091
5-Thieno[2,3-d]pyrimidin-4-ylsulfanyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 49794221
Thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 12226522
N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 72918328
2-ethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 75476988

Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 17449951) is 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is CC(C)(C)c1nc(Sc2ncnc3sccc23)n[nH]1.
What is the InChIKey of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is AHYMWGOLFFXJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c1-12(2,3)10-15-11(17-16-10)19-9-7-4-5-18-8(7)13-6-14-9/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 291.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 17449951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).