2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride

C18H18ClN5S — CID 71373927

IUPAC2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride
SMILESCc1nc(N2[NH2+]C(c3ccccc3)=NN2c2ccccc2)sc1C.[Cl-]
InChIInChI=1S/C18H17N5S.ClH/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;/h3-12H,1-2H3,(H,20,21);1H
InChIKeyKYENMFWIKMBWJG-UHFFFAOYSA-N
MW371.90 g/mol
LogP-0.15
Rot. Bonds3

About 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride

2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride (PubChem CID 71373927) has the molecular formula C18H18ClN5S and a molecular weight of 371.90 g/mol. Its IUPAC name is 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride.

Molecular Properties

Compound Name2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride
PubChem CID71373927
Molecular FormulaC18H18ClN5S
Molecular Weight371.90 g/mol
Exact Mass371.10
IUPAC Name2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride
SMILESCc1nc(N2[NH2+]C(c3ccccc3)=NN2c2ccccc2)sc1C.[Cl-]
InChIInChI=1S/C18H17N5S.ClH/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;/h3-12H,1-2H3,(H,20,21);1H
InChIKeyKYENMFWIKMBWJG-UHFFFAOYSA-N
XLogP-0.15
TPSA48.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.90
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride?
The IUPAC name of 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride (CID 71373927) is 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride.
What is the SMILES notation for 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride?
The canonical SMILES for 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride is Cc1nc(N2[NH2+]C(c3ccccc3)=NN2c2ccccc2)sc1C.[Cl-].
What is the InChIKey of 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride?
The InChIKey is KYENMFWIKMBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S.ClH/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;/h3-12H,1-2H3,(H,20,21);1H.
What are the key properties of 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride?
2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride has a molecular weight of 371.90 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diphenyl-1H-tetrazol-1-ium-2-yl)-4,5-dimethyl-1,3-thiazole chloride is sourced from PubChem (CID 71373927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).