N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide

C19H28N4O2 — CID 87606918

IUPACN-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(Cc1ccc(O)c(C(C)(C)C)c1)c1ncn[nH]1
InChIInChI=1S/C19H28N4O2/c1-12(2)8-17(25)22-15(18-20-11-21-23-18)10-13-6-7-16(24)14(9-13)19(3,4)5/h6-7,9,11-12,15,24H,8,10H2,1-5H3,(H,22,25)(H,20,21,23)
InChIKeyALFDTBGPPWGONR-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.25
Rot. Bonds6

About N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide

N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide (PubChem CID 87606918) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
PubChem CID87606918
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(Cc1ccc(O)c(C(C)(C)C)c1)c1ncn[nH]1
InChIInChI=1S/C19H28N4O2/c1-12(2)8-17(25)22-15(18-20-11-21-23-18)10-13-6-7-16(24)14(9-13)19(3,4)5/h6-7,9,11-12,15,24H,8,10H2,1-5H3,(H,22,25)(H,20,21,23)
InChIKeyALFDTBGPPWGONR-UHFFFAOYSA-N
XLogP3.25
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide (CID 87606918) is N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NC(Cc1ccc(O)c(C(C)(C)C)c1)c1ncn[nH]1.
What is the InChIKey of N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?
The InChIKey is ALFDTBGPPWGONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-12(2)8-17(25)22-15(18-20-11-21-23-18)10-13-6-7-16(24)14(9-13)19(3,4)5/h6-7,9,11-12,15,24H,8,10H2,1-5H3,(H,22,25)(H,20,21,23).
What are the key properties of N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?
N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide has a molecular weight of 344.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 87606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).