N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide

C18H23N5O2 — CID 46995343

IUPACN'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide
SMILESO=C(CCC(=O)NC1CCCC1)NCc1ccccc1-n1cncn1
InChIInChI=1S/C18H23N5O2/c24-17(9-10-18(25)22-15-6-2-3-7-15)20-11-14-5-1-4-8-16(14)23-13-19-12-21-23/h1,4-5,8,12-13,15H,2-3,6-7,9-11H2,(H,20,24)(H,22,25)
InChIKeyXBHGTXVSSHVXAB-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.72
Rot. Bonds7

About N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide

N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide (PubChem CID 46995343) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide
PubChem CID46995343
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC NameN'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide
SMILESO=C(CCC(=O)NC1CCCC1)NCc1ccccc1-n1cncn1
InChIInChI=1S/C18H23N5O2/c24-17(9-10-18(25)22-15-6-2-3-7-15)20-11-14-5-1-4-8-16(14)23-13-19-12-21-23/h1,4-5,8,12-13,15H,2-3,6-7,9-11H2,(H,20,24)(H,22,25)
InChIKeyXBHGTXVSSHVXAB-UHFFFAOYSA-N
XLogP1.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-cyclopentyl-N-[(2-phenylphenyl)methyl]butanediamide
CID 46986234
N-cyclohexyl-3-[(2-imidazol-1-ylphenyl)methylcarbamoylamino]propanamide
CID 136578959
1-piperidin-1-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 91774810
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 95310400
(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
CID 95135165
3-(3,5-dimethylpyrazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 121496221
3-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]furan-2-carboxamide
CID 56756653
N-cyclooctyl-3-(1,2,4-triazol-1-yl)propanamide
CID 31336018
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-N'-cyclopentylbutanediamide
CID 46999941
2-[(2R)-oxolan-2-yl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 94026509
4-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiadiazole-5-carboxamide
CID 91783113

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide?
The IUPAC name of N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide (CID 46995343) is N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide.
What is the SMILES notation for N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide?
The canonical SMILES for N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide is O=C(CCC(=O)NC1CCCC1)NCc1ccccc1-n1cncn1.
What is the InChIKey of N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide?
The InChIKey is XBHGTXVSSHVXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17(9-10-18(25)22-15-6-2-3-7-15)20-11-14-5-1-4-8-16(14)23-13-19-12-21-23/h1,4-5,8,12-13,15H,2-3,6-7,9-11H2,(H,20,24)(H,22,25).
What are the key properties of N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide?
N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide has a molecular weight of 341.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide is sourced from PubChem (CID 46995343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).