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

C13H24N4 — CID 64745827

IUPAC3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
SMILESCC1CCC(NCCCc2ncn[nH]2)CC1C
InChIInChI=1S/C13H24N4/c1-10-5-6-12(8-11(10)2)14-7-3-4-13-15-9-16-17-13/h9-12,14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyJYTIHEJCQYVFAM-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.15
Rot. Bonds5

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

3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine (PubChem CID 64745827) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
PubChem CID64745827
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
SMILESCC1CCC(NCCCc2ncn[nH]2)CC1C
InChIInChI=1S/C13H24N4/c1-10-5-6-12(8-11(10)2)14-7-3-4-13-15-9-16-17-13/h9-12,14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyJYTIHEJCQYVFAM-UHFFFAOYSA-N
XLogP2.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64750854
3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 103561977
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidin-3-amine
CID 64547694
3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 64548273
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexanamine
CID 64545973
2-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64531149
3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 64518980
cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319787
1-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-2-sulfonamide
CID 106068114
3-[[(1S,3S,4R)-3,4-dimethylcyclohexyl]amino]propan-1-ol
CID 97030264
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853559
3,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]cyclohexan-1-amine
CID 64745631

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine?
The IUPAC name of 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine (CID 64745827) is 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine.
What is the SMILES notation for 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine?
The canonical SMILES for 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine is CC1CCC(NCCCc2ncn[nH]2)CC1C.
What is the InChIKey of 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine?
The InChIKey is JYTIHEJCQYVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-10-5-6-12(8-11(10)2)14-7-3-4-13-15-9-16-17-13/h9-12,14H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine?
3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine has a molecular weight of 236.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine is sourced from PubChem (CID 64745827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).