2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H17N5OS2 — CID 118712328

IUPAC2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H17N5OS2/c25-17-16-12-8-4-5-9-13(12)27-18(16)21-14(20-17)10-15-22-23-19(26)24(15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,23,26)(H,20,21,25)
InChIKeyZUTUUDHXICDJAP-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.70
Rot. Bonds3

About 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 118712328) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID118712328
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H17N5OS2/c25-17-16-12-8-4-5-9-13(12)27-18(16)21-14(20-17)10-15-22-23-19(26)24(15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,23,26)(H,20,21,25)
InChIKeyZUTUUDHXICDJAP-UHFFFAOYSA-N
XLogP3.70
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 118712328) is 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZUTUUDHXICDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c25-17-16-12-8-4-5-9-13(12)27-18(16)21-14(20-17)10-15-22-23-19(26)24(15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,23,26)(H,20,21,25).
What are the key properties of 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 395.51 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118712328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).