2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole

C18H18N5S+ — CID 71021610

IUPAC2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(-[n+]2nc(-c3ccccc3)nn2C2=CCCC=C2)sc1C
InChIInChI=1S/C18H18N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3,5-7,9-12H,4,8H2,1-2H3/q+1
InChIKeyAGBYWGPWXHMHHE-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.49
Rot. Bonds3

About 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole

2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole (PubChem CID 71021610) has the molecular formula C18H18N5S+ and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole
PubChem CID71021610
Molecular FormulaC18H18N5S+
Molecular Weight336.44 g/mol
Exact Mass336.13
IUPAC Name2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(-[n+]2nc(-c3ccccc3)nn2C2=CCCC=C2)sc1C
InChIInChI=1S/C18H18N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3,5-7,9-12H,4,8H2,1-2H3/q+1
InChIKeyAGBYWGPWXHMHHE-UHFFFAOYSA-N
XLogP3.49
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole (CID 71021610) is 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole is Cc1nc(-[n+]2nc(-c3ccccc3)nn2C2=CCCC=C2)sc1C.
What is the InChIKey of 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole?
The InChIKey is AGBYWGPWXHMHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3,5-7,9-12H,4,8H2,1-2H3/q+1.
What are the key properties of 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole?
2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole has a molecular weight of 336.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 71021610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).