4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine

C23H28N4 — CID 58276644

IUPAC4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine
SMILESCC1(C)CCC(NCc2cccc(-c3ccc(-c4ncn[nH]4)cc3)c2)CC1
InChIInChI=1S/C23H28N4/c1-23(2)12-10-21(11-13-23)24-15-17-4-3-5-20(14-17)18-6-8-19(9-7-18)22-25-16-26-27-22/h3-9,14,16,21,24H,10-13,15H2,1-2H3,(H,25,26,27)
InChIKeyGPZPRGGQBJYLQI-UHFFFAOYSA-N
MW360.51 g/mol
LogP5.20
Rot. Bonds5

About 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine

4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine (PubChem CID 58276644) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine
PubChem CID58276644
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine
SMILESCC1(C)CCC(NCc2cccc(-c3ccc(-c4ncn[nH]4)cc3)c2)CC1
InChIInChI=1S/C23H28N4/c1-23(2)12-10-21(11-13-23)24-15-17-4-3-5-20(14-17)18-6-8-19(9-7-18)22-25-16-26-27-22/h3-9,14,16,21,24H,10-13,15H2,1-2H3,(H,25,26,27)
InChIKeyGPZPRGGQBJYLQI-UHFFFAOYSA-N
XLogP5.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine?
The IUPAC name of 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine (CID 58276644) is 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine is CC1(C)CCC(NCc2cccc(-c3ccc(-c4ncn[nH]4)cc3)c2)CC1.
What is the InChIKey of 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine?
The InChIKey is GPZPRGGQBJYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-23(2)12-10-21(11-13-23)24-15-17-4-3-5-20(14-17)18-6-8-19(9-7-18)22-25-16-26-27-22/h3-9,14,16,21,24H,10-13,15H2,1-2H3,(H,25,26,27).
What are the key properties of 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine?
4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine has a molecular weight of 360.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 58276644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).