4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C21H19N5S2 — CID 2814611

IUPAC4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC=CCn1c(Sc2ncnc3sc4c(c23)CCCC4)nnc1-c1ccccc1
InChIInChI=1S/C21H19N5S2/c1-2-12-26-18(14-8-4-3-5-9-14)24-25-21(26)28-20-17-15-10-6-7-11-16(15)27-19(17)22-13-23-20/h2-5,8-9,13H,1,6-7,10-12H2
InChIKeyPQAQQYGOSAGJRR-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.17
Rot. Bonds5

About 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2814611) has the molecular formula C21H19N5S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2814611
Molecular FormulaC21H19N5S2
Molecular Weight405.55 g/mol
Exact Mass405.11
IUPAC Name4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC=CCn1c(Sc2ncnc3sc4c(c23)CCCC4)nnc1-c1ccccc1
InChIInChI=1S/C21H19N5S2/c1-2-12-26-18(14-8-4-3-5-9-14)24-25-21(26)28-20-17-15-10-6-7-11-16(15)27-19(17)22-13-23-20/h2-5,8-9,13H,1,6-7,10-12H2
InChIKeyPQAQQYGOSAGJRR-UHFFFAOYSA-N
XLogP5.17
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2814611) is 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C=CCn1c(Sc2ncnc3sc4c(c23)CCCC4)nnc1-c1ccccc1.
What is the InChIKey of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PQAQQYGOSAGJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S2/c1-2-12-26-18(14-8-4-3-5-9-14)24-25-21(26)28-20-17-15-10-6-7-11-16(15)27-19(17)22-13-23-20/h2-5,8-9,13H,1,6-7,10-12H2.
What are the key properties of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 405.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2814611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).