4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

C14H13N5S2 — CID 51285691

IUPAC4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESC=CCn1c(Sc2ncnc3sccc23)nnc1C1CC1
InChIInChI=1S/C14H13N5S2/c1-2-6-19-11(9-3-4-9)17-18-14(19)21-13-10-5-7-20-12(10)15-8-16-13/h2,5,7-9H,1,3-4,6H2
InChIKeyTYMMTXOQENTMJB-UHFFFAOYSA-N
MW315.43 g/mol
LogP3.50
Rot. Bonds5

About 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 51285691) has the molecular formula C14H13N5S2 and a molecular weight of 315.43 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID51285691
Molecular FormulaC14H13N5S2
Molecular Weight315.43 g/mol
Exact Mass315.06
IUPAC Name4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESC=CCn1c(Sc2ncnc3sccc23)nnc1C1CC1
InChIInChI=1S/C14H13N5S2/c1-2-6-19-11(9-3-4-9)17-18-14(19)21-13-10-5-7-20-12(10)15-8-16-13/h2,5,7-9H,1,3-4,6H2
InChIKeyTYMMTXOQENTMJB-UHFFFAOYSA-N
XLogP3.50
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 24685624
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
CID 133408319
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
2-(6-fluoroquinazolin-4-yl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 133425874
3-[(4-methyl-5-thieno[2,3-d]pyrimidin-4-ylsulfanyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 17436535
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 17421443
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 133404754
N-(5-chloro-2-pyridinyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469634
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylthieno[2,3-d]pyrimidine
CID 133408670

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 51285691) is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is C=CCn1c(Sc2ncnc3sccc23)nnc1C1CC1.
What is the InChIKey of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is TYMMTXOQENTMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S2/c1-2-6-19-11(9-3-4-9)17-18-14(19)21-13-10-5-7-20-12(10)15-8-16-13/h2,5,7-9H,1,3-4,6H2.
What are the key properties of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 315.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 51285691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).