N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

C12H20N4 — CID 103991471

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCc1nc(CCNCC2CC=CCC2)n[nH]1
InChIInChI=1S/C12H20N4/c1-10-14-12(16-15-10)7-8-13-9-11-5-3-2-4-6-11/h2-3,11,13H,4-9H2,1H3,(H,14,15,16)
InChIKeyMAXQCUPOFXRCHV-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.60
Rot. Bonds5

About N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 103991471) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
PubChem CID103991471
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCc1nc(CCNCC2CC=CCC2)n[nH]1
InChIInChI=1S/C12H20N4/c1-10-14-12(16-15-10)7-8-13-9-11-5-3-2-4-6-11/h2-3,11,13H,4-9H2,1H3,(H,14,15,16)
InChIKeyMAXQCUPOFXRCHV-UHFFFAOYSA-N
XLogP1.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 123796357
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine
CID 89468108
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
ethane;(Z)-4-[5-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]but-3-en-2-imine
CID 145536093
5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole
CID 146210947
(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
CID 147748989
5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine
CID 154972606
(Z)-4-(5-methyl-1H-1,2,4-triazol-3-yl)dec-7-en-1-amine
CID 163878218
1-cyclohex-3-en-1-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978759
1-cyclohex-3-en-1-yl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 61951129
N-(cyclohex-3-en-1-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329075

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 103991471) is N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is Cc1nc(CCNCC2CC=CCC2)n[nH]1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MAXQCUPOFXRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-10-14-12(16-15-10)7-8-13-9-11-5-3-2-4-6-11/h2-3,11,13H,4-9H2,1H3,(H,14,15,16).
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 220.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 103991471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).