N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C14H13N5S — CID 53387725

IUPACN-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1cncc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)c1
InChIInChI=1S/C14H13N5S/c1-4-11-10(8-16-19-11)13-12(5-1)20-14(18-13)17-9-3-2-6-15-7-9/h2-3,6-8H,1,4-5H2,(H,16,19)(H,17,18)
InChIKeyRZBNNZQLMKBBNX-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.16
Rot. Bonds2

About N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 53387725) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID53387725
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC NameN-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1cncc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)c1
InChIInChI=1S/C14H13N5S/c1-4-11-10(8-16-19-11)13-12(5-1)20-14(18-13)17-9-3-2-6-15-7-9/h2-3,6-8H,1,4-5H2,(H,16,19)(H,17,18)
InChIKeyRZBNNZQLMKBBNX-UHFFFAOYSA-N
XLogP3.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 53387725) is N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is c1cncc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)c1.
What is the InChIKey of N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is RZBNNZQLMKBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-4-11-10(8-16-19-11)13-12(5-1)20-14(18-13)17-9-3-2-6-15-7-9/h2-3,6-8H,1,4-5H2,(H,16,19)(H,17,18).
What are the key properties of N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 283.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 53387725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).