3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide

C16H21N5O2 — CID 111414367

IUPAC3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCCC(CO)C1
InChIInChI=1S/C16H21N5O2/c22-10-13-4-2-6-21(9-13)16(23)17-8-12-3-1-5-14(7-12)15-18-11-19-20-15/h1,3,5,7,11,13,22H,2,4,6,8-10H2,(H,17,23)(H,18,19,20)
InChIKeyXYWQMIUIVOEPSE-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.39
Rot. Bonds4

About 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide

3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide (PubChem CID 111414367) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
PubChem CID111414367
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCCC(CO)C1
InChIInChI=1S/C16H21N5O2/c22-10-13-4-2-6-21(9-13)16(23)17-8-12-3-1-5-14(7-12)15-18-11-19-20-15/h1,3,5,7,11,13,22H,2,4,6,8-10H2,(H,17,23)(H,18,19,20)
InChIKeyXYWQMIUIVOEPSE-UHFFFAOYSA-N
XLogP1.39
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111428347
(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95597538
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443750
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486040
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046
3-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
CID 110922235
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
1-(2-cyclopropyloxan-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 86793317
2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795370

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide (CID 111414367) is 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide is O=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is XYWQMIUIVOEPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-10-13-4-2-6-21(9-13)16(23)17-8-12-3-1-5-14(7-12)15-18-11-19-20-15/h1,3,5,7,11,13,22H,2,4,6,8-10H2,(H,17,23)(H,18,19,20).
What are the key properties of 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide?
3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 111414367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).