12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C14H12N6S — CID 70942336

IUPAC12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNCc1cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)sn1
InChIInChI=1S/C14H12N6S/c15-4-8-2-12(21-20-8)7-1-10-9-3-13(16)17-6-11(9)19-14(10)18-5-7/h1-3,5-6H,4,15H2,(H2,16,17)(H,18,19)
InChIKeyXSYXTRWOTGVUPI-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.28
Rot. Bonds2

About 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942336) has the molecular formula C14H12N6S and a molecular weight of 296.36 g/mol. Its IUPAC name is 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942336
Molecular FormulaC14H12N6S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Name12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNCc1cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)sn1
InChIInChI=1S/C14H12N6S/c15-4-8-2-12(21-20-8)7-1-10-9-3-13(16)17-6-11(9)19-14(10)18-5-7/h1-3,5-6H,4,15H2,(H2,16,17)(H,18,19)
InChIKeyXSYXTRWOTGVUPI-UHFFFAOYSA-N
XLogP2.28
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942336) is 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is NCc1cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)sn1.
What is the InChIKey of 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is XSYXTRWOTGVUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6S/c15-4-8-2-12(21-20-8)7-1-10-9-3-13(16)17-6-11(9)19-14(10)18-5-7/h1-3,5-6H,4,15H2,(H2,16,17)(H,18,19).
What are the key properties of 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 296.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(aminomethyl)-1,2-thiazol-5-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).