[6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol

C15H15N5OS — CID 53388193

IUPAC[6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol
SMILESOCc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C15H15N5OS/c21-8-9-3-1-6-13(17-9)18-15-19-14-10-7-16-20-11(10)4-2-5-12(14)22-15/h1,3,6-7,21H,2,4-5,8H2,(H,16,20)(H,17,18,19)
InChIKeyHARJKKLNULHFFS-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.65
Rot. Bonds3

About [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol

[6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol (PubChem CID 53388193) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol
PubChem CID53388193
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name[6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol
SMILESOCc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C15H15N5OS/c21-8-9-3-1-6-13(17-9)18-15-19-14-10-7-16-20-11(10)4-2-5-12(14)22-15/h1,3,6-7,21H,2,4-5,8H2,(H,16,20)(H,17,18,19)
InChIKeyHARJKKLNULHFFS-UHFFFAOYSA-N
XLogP2.65
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol?
The IUPAC name of [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol (CID 53388193) is [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol.
What is the SMILES notation for [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol?
The canonical SMILES for [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol is OCc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol?
The InChIKey is HARJKKLNULHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c21-8-9-3-1-6-13(17-9)18-15-19-14-10-7-16-20-11(10)4-2-5-12(14)22-15/h1,3,6-7,21H,2,4-5,8H2,(H,16,20)(H,17,18,19).
What are the key properties of [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol?
[6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol has a molecular weight of 313.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)-2-pyridinyl]methanol is sourced from PubChem (CID 53388193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).