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

C12H20N4 — CID 64517797

IUPACN-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESC1=CCC(CNCCCc2ncn[nH]2)CC1
InChIInChI=1S/C12H20N4/c1-2-5-11(6-3-1)9-13-8-4-7-12-14-10-15-16-12/h1-2,10-11,13H,3-9H2,(H,14,15,16)
InChIKeyNGCGZMHDMMRIAX-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.68
Rot. Bonds6

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

N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64517797) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64517797
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESC1=CCC(CNCCCc2ncn[nH]2)CC1
InChIInChI=1S/C12H20N4/c1-2-5-11(6-3-1)9-13-8-4-7-12-14-10-15-16-12/h1-2,10-11,13H,3-9H2,(H,14,15,16)
InChIKeyNGCGZMHDMMRIAX-UHFFFAOYSA-N
XLogP1.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.68
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)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64517797) is N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is C1=CCC(CNCCCc2ncn[nH]2)CC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is NGCGZMHDMMRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-2-5-11(6-3-1)9-13-8-4-7-12-14-10-15-16-12/h1-2,10-11,13H,3-9H2,(H,14,15,16).
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 220.32 g/mol, XLogP of 1.68, 6 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)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64517797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).