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

C15H18ClN3 — CID 107853881

IUPAC3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1Cc2ccccc2C1
InChIInChI=1S/C15H18ClN3/c1-15(2,3)13-17-18-14(16)19(13)12-8-10-6-4-5-7-11(10)9-12/h4-7,12H,8-9H2,1-3H3
InChIKeyWCHMRGRJCAHZJK-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.57
Rot. Bonds1

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

3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole (PubChem CID 107853881) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole
PubChem CID107853881
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1Cc2ccccc2C1
InChIInChI=1S/C15H18ClN3/c1-15(2,3)13-17-18-14(16)19(13)12-8-10-6-4-5-7-11(10)9-12/h4-7,12H,8-9H2,1-3H3
InChIKeyWCHMRGRJCAHZJK-UHFFFAOYSA-N
XLogP3.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole (CID 107853881) is 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1C1Cc2ccccc2C1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole?
The InChIKey is WCHMRGRJCAHZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-15(2,3)13-17-18-14(16)19(13)12-8-10-6-4-5-7-11(10)9-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole has a molecular weight of 275.78 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole is sourced from PubChem (CID 107853881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).