(4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

C13H13N5OS — CID 91625030

IUPAC(4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCc1nnsc1C(=O)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C13H13N5OS/c1-7-12(20-17-16-7)13(19)18-8-2-3-11(18)9-5-14-6-15-10(9)4-8/h5-6,8,11H,2-4H2,1H3
InChIKeyRLDBQPHUJANQFR-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.54
Rot. Bonds1

About (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

(4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (PubChem CID 91625030) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
PubChem CID91625030
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name(4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCc1nnsc1C(=O)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C13H13N5OS/c1-7-12(20-17-16-7)13(19)18-8-2-3-11(18)9-5-14-6-15-10(9)4-8/h5-6,8,11H,2-4H2,1H3
InChIKeyRLDBQPHUJANQFR-UHFFFAOYSA-N
XLogP1.54
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (CID 91625030) is (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is Cc1nnsc1C(=O)N1C2CCC1c1cncnc1C2.
What is the InChIKey of (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The InChIKey is RLDBQPHUJANQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7-12(20-17-16-7)13(19)18-8-2-3-11(18)9-5-14-6-15-10(9)4-8/h5-6,8,11H,2-4H2,1H3.
What are the key properties of (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
(4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone has a molecular weight of 287.35 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is sourced from PubChem (CID 91625030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).