3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole

C16H22N4 — CID 82463448

IUPAC3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(C3CCCN3)n2)cc1
InChIInChI=1S/C16H22N4/c1-16(2,3)12-8-6-11(7-9-12)14-18-15(20-19-14)13-5-4-10-17-13/h6-9,13,17H,4-5,10H2,1-3H3,(H,18,19,20)
InChIKeyYUYZAFPWDCPMJH-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.19
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole

3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 82463448) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID82463448
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(C3CCCN3)n2)cc1
InChIInChI=1S/C16H22N4/c1-16(2,3)12-8-6-11(7-9-12)14-18-15(20-19-14)13-5-4-10-17-13/h6-9,13,17H,4-5,10H2,1-3H3,(H,18,19,20)
InChIKeyYUYZAFPWDCPMJH-UHFFFAOYSA-N
XLogP3.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569152
3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
CID 146064513
3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569086
3-methyl-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 136589176
3-(2,4-dichlorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569078
2-(4-tert-butylphenyl)piperidine
CID 4137790
3-(4-tert-butylphenyl)-5-chloro-1H-1,2,4-triazole
CID 54772744
2-[5-[(2R)-piperidin-2-yl]-1H-1,2,4-triazol-3-yl]pyrazine
CID 99727825
2-[5-[(2S)-piperidin-2-yl]-1H-1,2,4-triazol-3-yl]pyrazine
CID 99727824
3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 61336970
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane
CID 114239965
3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 66487057

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 82463448) is 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole is CC(C)(C)c1ccc(-c2n[nH]c(C3CCCN3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is YUYZAFPWDCPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-16(2,3)12-8-6-11(7-9-12)14-18-15(20-19-14)13-5-4-10-17-13/h6-9,13,17H,4-5,10H2,1-3H3,(H,18,19,20).
What are the key properties of 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 270.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 82463448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).