[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C18H20N6O — CID 97116810

IUPAC[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncn[nH]1)N1CCC[C@H](Cn2ccnc2)C1
InChIInChI=1S/C18H20N6O/c25-18(16-6-2-1-5-15(16)17-20-12-21-22-17)24-8-3-4-14(11-24)10-23-9-7-19-13-23/h1-2,5-7,9,12-14H,3-4,8,10-11H2,(H,20,21,22)/t14-/m1/s1
InChIKeyHMEQATWTLIQQJC-CQSZACIVSA-N
MW336.40 g/mol
LogP2.22
Rot. Bonds4

About [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 97116810) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID97116810
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncn[nH]1)N1CCC[C@H](Cn2ccnc2)C1
InChIInChI=1S/C18H20N6O/c25-18(16-6-2-1-5-15(16)17-20-12-21-22-17)24-8-3-4-14(11-24)10-23-9-7-19-13-23/h1-2,5-7,9,12-14H,3-4,8,10-11H2,(H,20,21,22)/t14-/m1/s1
InChIKeyHMEQATWTLIQQJC-CQSZACIVSA-N
XLogP2.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 90650856
[3-(1H-imidazol-2-yl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 74245727
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56877094
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95556602
(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95200466
[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56910306
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126431232
[6-(azepan-1-yl)-3-pyridinyl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 45228830
[6-(2-hydroxyethylamino)-3-pyridinyl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 56748072
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56757255
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95225853
[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92628404

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 97116810) is [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1ccccc1-c1ncn[nH]1)N1CCC[C@H](Cn2ccnc2)C1.
What is the InChIKey of [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is HMEQATWTLIQQJC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O/c25-18(16-6-2-1-5-15(16)17-20-12-21-22-17)24-8-3-4-14(11-24)10-23-9-7-19-13-23/h1-2,5-7,9,12-14H,3-4,8,10-11H2,(H,20,21,22)/t14-/m1/s1.
What are the key properties of [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 97116810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).