2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine

C17H24N4 — CID 102630997

IUPAC2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine
SMILESCC1C(N)CCC(c2nncn2-c2ccccc2)C1(C)C
InChIInChI=1S/C17H24N4/c1-12-15(18)10-9-14(17(12,2)3)16-20-19-11-21(16)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,18H2,1-3H3
InChIKeyCRWIDDRTLOKMLE-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.13
Rot. Bonds2

About 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine

2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine (PubChem CID 102630997) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine
PubChem CID102630997
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine
SMILESCC1C(N)CCC(c2nncn2-c2ccccc2)C1(C)C
InChIInChI=1S/C17H24N4/c1-12-15(18)10-9-14(17(12,2)3)16-20-19-11-21(16)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,18H2,1-3H3
InChIKeyCRWIDDRTLOKMLE-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine?
The IUPAC name of 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine (CID 102630997) is 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine.
What is the SMILES notation for 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine?
The canonical SMILES for 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine is CC1C(N)CCC(c2nncn2-c2ccccc2)C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine?
The InChIKey is CRWIDDRTLOKMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-12-15(18)10-9-14(17(12,2)3)16-20-19-11-21(16)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,18H2,1-3H3.
What are the key properties of 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine?
2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine has a molecular weight of 284.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-(4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine is sourced from PubChem (CID 102630997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).