3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole

C15H20ClN3 — CID 63385642

IUPAC3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole
SMILESCC(Cc1ccccc1)n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C15H20ClN3/c1-11(10-12-8-6-5-7-9-12)19-13(15(2,3)4)17-18-14(19)16/h5-9,11H,10H2,1-4H3
InChIKeyWGPOZNRMFDXRDQ-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.03
Rot. Bonds3

About 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole (PubChem CID 63385642) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole
PubChem CID63385642
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole
SMILESCC(Cc1ccccc1)n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C15H20ClN3/c1-11(10-12-8-6-5-7-9-12)19-13(15(2,3)4)17-18-14(19)16/h5-9,11H,10H2,1-4H3
InChIKeyWGPOZNRMFDXRDQ-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(4-methylpentan-2-yl)-5-phenyl-1,2,4-triazole
CID 63384558
3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
CID 63385206
4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
CID 63546403
3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole
CID 63389588
3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole
CID 63384684
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
5-methyl-3-(1-phenylpropan-2-yl)imidazo[4,5-b]pyridin-2-amine
CID 81135372
ethane;2-methylpropylbenzene
CID 162200929
6-chloro-9-(1-phenylpropan-2-yl)purine
CID 21152107
3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
CID 63384340
2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol
CID 87939775
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole (CID 63385642) is 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole is CC(Cc1ccccc1)n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole?
The InChIKey is WGPOZNRMFDXRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-11(10-12-8-6-5-7-9-12)19-13(15(2,3)4)17-18-14(19)16/h5-9,11H,10H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(1-phenylpropan-2-yl)-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 4.03, 3 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-(1-phenylpropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 63385642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).