1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine

C18H22N6 — CID 167830431

IUPAC1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine
SMILESc1cc(CN2CCCCC2)cc(Cn2cc(-c3cn[nH]c3)nn2)c1
InChIInChI=1S/C18H22N6/c1-2-7-23(8-3-1)12-15-5-4-6-16(9-15)13-24-14-18(21-22-24)17-10-19-20-11-17/h4-6,9-11,14H,1-3,7-8,12-13H2,(H,19,20)
InChIKeyHEBQRLUCRCYKHJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.70
Rot. Bonds5

About 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine

1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine (PubChem CID 167830431) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine
PubChem CID167830431
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine
SMILESc1cc(CN2CCCCC2)cc(Cn2cc(-c3cn[nH]c3)nn2)c1
InChIInChI=1S/C18H22N6/c1-2-7-23(8-3-1)12-15-5-4-6-16(9-15)13-24-14-18(21-22-24)17-10-19-20-11-17/h4-6,9-11,14H,1-3,7-8,12-13H2,(H,19,20)
InChIKeyHEBQRLUCRCYKHJ-UHFFFAOYSA-N
XLogP2.70
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]pyridine
CID 175938515
1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150482255
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 61274374
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
5-[1-[(3-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695
N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
CID 50991199
5-(1-benzyltriazol-4-yl)-1H-indazole;1H-indazole
CID 159250307
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443032

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine (CID 167830431) is 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine is c1cc(CN2CCCCC2)cc(Cn2cc(-c3cn[nH]c3)nn2)c1.
What is the InChIKey of 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine?
The InChIKey is HEBQRLUCRCYKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-2-7-23(8-3-1)12-15-5-4-6-16(9-15)13-24-14-18(21-22-24)17-10-19-20-11-17/h4-6,9-11,14H,1-3,7-8,12-13H2,(H,19,20).
What are the key properties of 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine?
1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine has a molecular weight of 322.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(1H-pyrazol-4-yl)triazol-1-yl]methyl]phenyl]methyl]piperidine is sourced from PubChem (CID 167830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).