2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H17FN6S2 — CID 35422948

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(CSc2n[nH]c(-c3ccccc3F)n2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H17FN6S2/c20-12-7-3-1-5-10(12)17-24-19(26-25-17)27-9-14-22-16(21)15-11-6-2-4-8-13(11)28-18(15)23-14/h1,3,5,7H,2,4,6,8-9H2,(H2,21,22,23)(H,24,25,26)
InChIKeyIBSMAEPXPLSAJO-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.37
Rot. Bonds4

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 35422948) has the molecular formula C19H17FN6S2 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID35422948
Molecular FormulaC19H17FN6S2
Molecular Weight412.52 g/mol
Exact Mass412.09
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(CSc2n[nH]c(-c3ccccc3F)n2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H17FN6S2/c20-12-7-3-1-5-10(12)17-24-19(26-25-17)27-9-14-22-16(21)15-11-6-2-4-8-13(11)28-18(15)23-14/h1,3,5,7H,2,4,6,8-9H2,(H2,21,22,23)(H,24,25,26)
InChIKeyIBSMAEPXPLSAJO-UHFFFAOYSA-N
XLogP4.37
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 41477281
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17457901
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18141098
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18207736
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658670
5-(1H-benzimidazol-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 18231314
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27914032
5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24578584
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8808844
2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124568259
2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124587
5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24558047

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 35422948) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Nc1nc(CSc2n[nH]c(-c3ccccc3F)n2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IBSMAEPXPLSAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6S2/c20-12-7-3-1-5-10(12)17-24-19(26-25-17)27-9-14-22-16(21)15-11-6-2-4-8-13(11)28-18(15)23-14/h1,3,5,7H,2,4,6,8-9H2,(H2,21,22,23)(H,24,25,26).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 35422948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).