1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C12H20N4 — CID 103276610

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCC1=CC(C)CC(CNCc2ncn[nH]2)C1
InChIInChI=1S/C12H20N4/c1-9-3-10(2)5-11(4-9)6-13-7-12-14-8-15-16-12/h3,8-9,11,13H,4-7H2,1-2H3,(H,14,15,16)
InChIKeyHNBZWIRKTNRVKT-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.89
Rot. Bonds4

About 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 103276610) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID103276610
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCC1=CC(C)CC(CNCc2ncn[nH]2)C1
InChIInChI=1S/C12H20N4/c1-9-3-10(2)5-11(4-9)6-13-7-12-14-8-15-16-12/h3,8-9,11,13H,4-7H2,1-2H3,(H,14,15,16)
InChIKeyHNBZWIRKTNRVKT-UHFFFAOYSA-N
XLogP1.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine with MolForge

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Related Compounds

5-cyclohex-3-en-1-yl-1H-1,2,4-triazole
CID 91374929
5-cyclohex-2-en-1-yl-1H-1,2,4-triazole
CID 91378833
6,6-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-amine
CID 117761755
[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 122659356
[3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 122659357
4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine
CID 134315124
2-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexan-1-amine
CID 141344205
5-cyclohept-4-en-1-yl-1H-1,2,4-triazole
CID 142256716
4-[(E,2R,3S)-4-chloro-3-methyl-5-(1H-1,2,4-triazol-5-yl)pent-4-en-2-yl]piperidine
CID 163494872
(Z)-4-(5-methyl-1H-1,2,4-triazol-3-yl)dec-7-en-1-amine
CID 163878218
N-(cyclohex-3-en-1-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702877
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978475

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 103276610) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is CC1=CC(C)CC(CNCc2ncn[nH]2)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is HNBZWIRKTNRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-9-3-10(2)5-11(4-9)6-13-7-12-14-8-15-16-12/h3,8-9,11,13H,4-7H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 220.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 103276610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).