N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide

C18H21N5O2 — CID 86802269

IUPACN-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)Nc2ccc(-n3cc(CO)nn3)cc2)CC1
InChIInChI=1S/C18H21N5O2/c1-2-9-22-10-7-14(8-11-22)18(25)19-15-3-5-17(6-4-15)23-12-16(13-24)20-21-23/h1,3-6,12,14,24H,7-11,13H2,(H,19,25)
InChIKeyMDLQASYXOPDIDC-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.04
Rot. Bonds5

About N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide

N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 86802269) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID86802269
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)Nc2ccc(-n3cc(CO)nn3)cc2)CC1
InChIInChI=1S/C18H21N5O2/c1-2-9-22-10-7-14(8-11-22)18(25)19-15-3-5-17(6-4-15)23-12-16(13-24)20-21-23/h1,3-6,12,14,24H,7-11,13H2,(H,19,25)
InChIKeyMDLQASYXOPDIDC-UHFFFAOYSA-N
XLogP1.04
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 71938113
N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 75511056
N-[4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenyl]acetamide
CID 43756950
N-(4-oxo-1H-pyridin-3-yl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 71937481
1-[(1-methylpyrazol-4-yl)methyl]-N-(4-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 25477192
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(4-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 72932505
N-[4-(tetrazol-1-yl)phenyl]-1-[3-(tetrazol-1-yl)propanoyl]piperidine-4-carboxamide
CID 72919387
1-(2-amino-2-oxoethyl)-N-phenylpiperidine-4-carboxamide
CID 9134210
N-[[4-(diethylamino)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 51092932
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
1-acetyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]piperidine-4-carboxamide
CID 121195903

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide (CID 86802269) is N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)Nc2ccc(-n3cc(CO)nn3)cc2)CC1.
What is the InChIKey of N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is MDLQASYXOPDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-2-9-22-10-7-14(8-11-22)18(25)19-15-3-5-17(6-4-15)23-12-16(13-24)20-21-23/h1,3-6,12,14,24H,7-11,13H2,(H,19,25).
What are the key properties of N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide?
N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 86802269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).