4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine

C17H24N4O — CID 138484982

IUPAC4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCc1cccc(OCc2nnc(C3CCC(N)CC3)n2C)c1
InChIInChI=1S/C17H24N4O/c1-12-4-3-5-15(10-12)22-11-16-19-20-17(21(16)2)13-6-8-14(18)9-7-13/h3-5,10,13-14H,6-9,11,18H2,1-2H3
InChIKeySTDVWBBWFSBJFQ-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.69
Rot. Bonds4

About 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine

4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine (PubChem CID 138484982) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
PubChem CID138484982
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCc1cccc(OCc2nnc(C3CCC(N)CC3)n2C)c1
InChIInChI=1S/C17H24N4O/c1-12-4-3-5-15(10-12)22-11-16-19-20-17(21(16)2)13-6-8-14(18)9-7-13/h3-5,10,13-14H,6-9,11,18H2,1-2H3
InChIKeySTDVWBBWFSBJFQ-UHFFFAOYSA-N
XLogP2.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The IUPAC name of 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine (CID 138484982) is 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine is Cc1cccc(OCc2nnc(C3CCC(N)CC3)n2C)c1.
What is the InChIKey of 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The InChIKey is STDVWBBWFSBJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12-4-3-5-15(10-12)22-11-16-19-20-17(21(16)2)13-6-8-14(18)9-7-13/h3-5,10,13-14H,6-9,11,18H2,1-2H3.
What are the key properties of 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine has a molecular weight of 300.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 138484982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).