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

C11H18N4 — CID 64547338

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESC1=CCC(CNCCc2ncn[nH]2)CC1
InChIInChI=1S/C11H18N4/c1-2-4-10(5-3-1)8-12-7-6-11-13-9-14-15-11/h1-2,9-10,12H,3-8H2,(H,13,14,15)
InChIKeyLEAYJIDRILOIKN-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.29
Rot. Bonds5

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

N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64547338) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64547338
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESC1=CCC(CNCCc2ncn[nH]2)CC1
InChIInChI=1S/C11H18N4/c1-2-4-10(5-3-1)8-12-7-6-11-13-9-14-15-11/h1-2,9-10,12H,3-8H2,(H,13,14,15)
InChIKeyLEAYJIDRILOIKN-UHFFFAOYSA-N
XLogP1.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64547338) is N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is C1=CCC(CNCCc2ncn[nH]2)CC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is LEAYJIDRILOIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-2-4-10(5-3-1)8-12-7-6-11-13-9-14-15-11/h1-2,9-10,12H,3-8H2,(H,13,14,15).
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 206.29 g/mol, XLogP of 1.29, 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-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64547338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).