N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide

C21H30N4O3 — CID 90689836

IUPACN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide
SMILESCOc1ccc(-c2nc(NC(=O)C(C)(C)CCCC3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C21H30N4O3/c1-21(2,12-4-5-15-10-13-28-14-11-15)19(26)23-20-22-18(24-25-20)16-6-8-17(27-3)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyUSMSDTVOPAANCS-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.04
Rot. Bonds8

About N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide

N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide (PubChem CID 90689836) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide
PubChem CID90689836
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide
SMILESCOc1ccc(-c2nc(NC(=O)C(C)(C)CCCC3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C21H30N4O3/c1-21(2,12-4-5-15-10-13-28-14-11-15)19(26)23-20-22-18(24-25-20)16-6-8-17(27-3)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyUSMSDTVOPAANCS-UHFFFAOYSA-N
XLogP4.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide (CID 90689836) is N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide is COc1ccc(-c2nc(NC(=O)C(C)(C)CCCC3CCOCC3)n[nH]2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide?
The InChIKey is USMSDTVOPAANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,12-4-5-15-10-13-28-14-11-15)19(26)23-20-22-18(24-25-20)16-6-8-17(27-3)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide?
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide has a molecular weight of 386.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide is sourced from PubChem (CID 90689836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).