N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine

C15H22N4OS — CID 124749223

IUPACN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESCCc1n[nH]c(CN(Cc2ccsc2)C[C@H]2CCCO2)n1
InChIInChI=1S/C15H22N4OS/c1-2-14-16-15(18-17-14)10-19(8-12-5-7-21-11-12)9-13-4-3-6-20-13/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17,18)/t13-/m1/s1
InChIKeyABKLGHLBASUWHF-CYBMUJFWSA-N
MW306.44 g/mol
LogP2.61
Rot. Bonds7

About N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 124749223) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID124749223
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESCCc1n[nH]c(CN(Cc2ccsc2)C[C@H]2CCCO2)n1
InChIInChI=1S/C15H22N4OS/c1-2-14-16-15(18-17-14)10-19(8-12-5-7-21-11-12)9-13-4-3-6-20-13/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17,18)/t13-/m1/s1
InChIKeyABKLGHLBASUWHF-CYBMUJFWSA-N
XLogP2.61
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[[(2R)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93166076
methyl 6-[[oxolan-2-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboxylate
CID 46997202
1-(oxolan-2-yl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-N-(thiophen-3-ylmethyl)methanamine
CID 46986544
(2R)-1-[[(2S)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93147229
N-[(2-ethylpyrimidin-5-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962857
5-[5-[[[(2R)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
CID 93193958
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 97186747
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 126453947
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
CID 119074829
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 74230946
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 94541380
N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 95146887

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine (CID 124749223) is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine is CCc1n[nH]c(CN(Cc2ccsc2)C[C@H]2CCCO2)n1.
What is the InChIKey of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is ABKLGHLBASUWHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-2-14-16-15(18-17-14)10-19(8-12-5-7-21-11-12)9-13-4-3-6-20-13/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17,18)/t13-/m1/s1.
What are the key properties of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 306.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 124749223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).