3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole

C15H18ClN3O — CID 63385446

IUPAC3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1CCOc2ccccc21
InChIInChI=1S/C15H18ClN3O/c1-15(2,3)13-17-18-14(16)19(13)11-8-9-20-12-7-5-4-6-10(11)12/h4-7,11H,8-9H2,1-3H3
InChIKeyVBWPBZUASMHAAU-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.60
Rot. Bonds1

About 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole (PubChem CID 63385446) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole
PubChem CID63385446
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1CCOc2ccccc21
InChIInChI=1S/C15H18ClN3O/c1-15(2,3)13-17-18-14(16)19(13)11-8-9-20-12-7-5-4-6-10(11)12/h4-7,11H,8-9H2,1-3H3
InChIKeyVBWPBZUASMHAAU-UHFFFAOYSA-N
XLogP3.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole (CID 63385446) is 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1C1CCOc2ccccc21.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole?
The InChIKey is VBWPBZUASMHAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-15(2,3)13-17-18-14(16)19(13)11-8-9-20-12-7-5-4-6-10(11)12/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole has a molecular weight of 291.78 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-triazole is sourced from PubChem (CID 63385446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).