3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one

C10H6N6OS — CID 155354538

IUPAC3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nccs3)ncn2c1=O
InChIInChI=1S/C10H6N6OS/c1-2-4-16-10(17)15-6-12-7(8(15)13-14-16)9-11-3-5-18-9/h1,3,5-6H,4H2
InChIKeySDRJGLKNGWVTJR-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.04
Rot. Bonds2

About 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one

3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 155354538) has the molecular formula C10H6N6OS and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID155354538
Molecular FormulaC10H6N6OS
Molecular Weight258.27 g/mol
Exact Mass258.03
IUPAC Name3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nccs3)ncn2c1=O
InChIInChI=1S/C10H6N6OS/c1-2-4-16-10(17)15-6-12-7(8(15)13-14-16)9-11-3-5-18-9/h1,3,5-6H,4H2
InChIKeySDRJGLKNGWVTJR-UHFFFAOYSA-N
XLogP0.04
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155354663
8-[4-(1,1,2,2,2-Pentafluoroethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172458018
8-(4-Tert-butyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 49870517
8-(4-Methyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155354535
8-(4-Ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155729268
8-[4-(Morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172441417
8-(4-Cyclopropyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172441501
8-(4-Propan-2-yl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172446362
8-(5-Methyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172447270
8-(4-Prop-1-en-2-yl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172467470
3-Prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155354754
8-(4-Isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 176650219

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 155354538) is 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one is C#CCn1nnc2c(-c3nccs3)ncn2c1=O.
What is the InChIKey of 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is SDRJGLKNGWVTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6OS/c1-2-4-16-10(17)15-6-12-7(8(15)13-14-16)9-11-3-5-18-9/h1,3,5-6H,4H2.
What are the key properties of 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 258.27 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-8-(1,3-thiazol-2-yl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 155354538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).