4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine

C19H30N4 — CID 70779302

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(Cc3nncn3C)CC2)CC1
InChIInChI=1S/C19H30N4/c1-15(2)18-6-4-17(5-7-18)13-23-10-8-16(9-11-23)12-19-21-20-14-22(19)3/h4,14,16,18H,1,5-13H2,2-3H3/t18-/m1/s1
InChIKeyBMYQJNHMFBXUQN-GOSISDBHSA-N
MW314.48 g/mol
LogP3.37
Rot. Bonds5

About 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine

4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine (PubChem CID 70779302) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine
PubChem CID70779302
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(Cc3nncn3C)CC2)CC1
InChIInChI=1S/C19H30N4/c1-15(2)18-6-4-17(5-7-18)13-23-10-8-16(9-11-23)12-19-21-20-14-22(19)3/h4,14,16,18H,1,5-13H2,2-3H3/t18-/m1/s1
InChIKeyBMYQJNHMFBXUQN-GOSISDBHSA-N
XLogP3.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 164629944
6-Piperidin-4-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123340745
(5E)-N,4-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylidene]heptan-2-amine
CID 143782091
(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706085
(4R)-2-cyclopropyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706087
2-cyclopropyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706095
7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42449719
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 51083394
N-(cyclohex-3-en-1-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329075
(3-cyclohexen-1-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
CID 70781971
1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 74251304
4-[4-[2-(Cyclohexen-1-yl)ethyl]-1,2,4-triazol-3-yl]piperidine
CID 82484819

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine (CID 70779302) is 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine is C=C(C)[C@@H]1CC=C(CN2CCC(Cc3nncn3C)CC2)CC1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine?
The InChIKey is BMYQJNHMFBXUQN-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30N4/c1-15(2)18-6-4-17(5-7-18)13-23-10-8-16(9-11-23)12-19-21-20-14-22(19)3/h4,14,16,18H,1,5-13H2,2-3H3/t18-/m1/s1.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine?
4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine has a molecular weight of 314.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidine is sourced from PubChem (CID 70779302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).