(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine

C22H31N5 — CID 95874627

IUPAC(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESCn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C/C=C/c2ccccc2)C1
InChIInChI=1S/C22H31N5/c1-25-21(18-27-13-5-6-14-27)23-24-22(25)20-12-8-16-26(17-20)15-7-11-19-9-3-2-4-10-19/h2-4,7,9-11,20H,5-6,8,12-18H2,1H3/b11-7+/t20-/m1/s1
InChIKeySNKLGYQVOYQGIB-WUTDNEBXSA-N
MW365.52 g/mol
LogP3.30
Rot. Bonds6

About (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine

(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine (PubChem CID 95874627) has the molecular formula C22H31N5 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine.

Molecular Properties

Compound Name(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
PubChem CID95874627
Molecular FormulaC22H31N5
Molecular Weight365.52 g/mol
Exact Mass365.26
IUPAC Name(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESCn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C/C=C/c2ccccc2)C1
InChIInChI=1S/C22H31N5/c1-25-21(18-27-13-5-6-14-27)23-24-22(25)20-12-8-16-26(17-20)15-7-11-19-9-3-2-4-10-19/h2-4,7,9-11,20H,5-6,8,12-18H2,1H3/b11-7+/t20-/m1/s1
InChIKeySNKLGYQVOYQGIB-WUTDNEBXSA-N
XLogP3.30
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
CID 95882691
3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(3-phenylprop-2-enyl)piperidine
CID 91940765
(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 28809780
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
1-[[4-methyl-5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126434317
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529
3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95870165
4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 126437669
4-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95874854
2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70756476

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The IUPAC name of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine (CID 95874627) is (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine.
What is the SMILES notation for (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The canonical SMILES for (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine is Cn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C/C=C/c2ccccc2)C1.
What is the InChIKey of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The InChIKey is SNKLGYQVOYQGIB-WUTDNEBXSA-N. The full InChI is InChI=1S/C22H31N5/c1-25-21(18-27-13-5-6-14-27)23-24-22(25)20-12-8-16-26(17-20)15-7-11-19-9-3-2-4-10-19/h2-4,7,9-11,20H,5-6,8,12-18H2,1H3/b11-7+/t20-/m1/s1.
What are the key properties of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine has a molecular weight of 365.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine is sourced from PubChem (CID 95874627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).