formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C16H27N5O3 — CID 154907135

IUPACformic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nncn1CCN1CCCC(C(=O)N2CCCC2)C1.O=CO
InChIInChI=1S/C15H25N5O.CH2O2/c1-13-17-16-12-20(13)10-9-18-6-4-5-14(11-18)15(21)19-7-2-3-8-19;2-1-3/h12,14H,2-11H2,1H3;1H,(H,2,3)
InChIKeyNMANBGVTYNXZKF-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.62
Rot. Bonds4

About formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 154907135) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameformic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID154907135
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Nameformic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nncn1CCN1CCCC(C(=O)N2CCCC2)C1.O=CO
InChIInChI=1S/C15H25N5O.CH2O2/c1-13-17-16-12-20(13)10-9-18-6-4-5-14(11-18)15(21)19-7-2-3-8-19;2-1-3/h12,14H,2-11H2,1H3;1H,(H,2,3)
InChIKeyNMANBGVTYNXZKF-UHFFFAOYSA-N
XLogP0.62
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-N-methyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide
CID 72860922
1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)piperidine
CID 56740291
1-[(2S)-2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 51089559
tert-butyl (2S)-2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 53536179
7-(2-hydroxyethyl)-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72839541
7-(cyclobutylmethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72871430
N~3~-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide
CID 72895493
2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72902665
7-(2-hydroxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72903762
1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94177440
1-[(2S)-2-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94177441
[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95191606

Frequently Asked Questions

What is the IUPAC name of formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 154907135) is formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is Cc1nncn1CCN1CCCC(C(=O)N2CCCC2)C1.O=CO.
What is the InChIKey of formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NMANBGVTYNXZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.CH2O2/c1-13-17-16-12-20(13)10-9-18-6-4-5-14(11-18)15(21)19-7-2-3-8-19;2-1-3/h12,14H,2-11H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 337.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 154907135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).