4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

C16H20N8O — CID 95204094

IUPAC4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@H]2CCCN(c3nnnn3-c3ccccc3)C2)n[nH]c1=O
InChIInChI=1S/C16H20N8O/c1-2-23-14(17-19-16(23)25)12-7-6-10-22(11-12)15-18-20-21-24(15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,19,25)/t12-/m0/s1
InChIKeyISNMAGQVIAQJEF-LBPRGKRZSA-N
MW340.39 g/mol
LogP0.95
Rot. Bonds4

About 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95204094) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95204094
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@H]2CCCN(c3nnnn3-c3ccccc3)C2)n[nH]c1=O
InChIInChI=1S/C16H20N8O/c1-2-23-14(17-19-16(23)25)12-7-6-10-22(11-12)15-18-20-21-24(15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,19,25)/t12-/m0/s1
InChIKeyISNMAGQVIAQJEF-LBPRGKRZSA-N
XLogP0.95
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-ethyl-3-[[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56876864
3-[1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 17418452
1-[1-(1-phenyltetrazol-5-yl)piperidin-3-yl]imidazolidin-2-one
CID 133314224
N-methyl-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 55084372
(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 102986512
1-(1-phenyltetrazol-5-yl)piperidin-3-ol
CID 18074907
3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56875612
3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95555320
4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95207263
4-ethyl-3-[1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 56714093
4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95221800
4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95193570

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95204094) is 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@H]2CCCN(c3nnnn3-c3ccccc3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is ISNMAGQVIAQJEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N8O/c1-2-23-14(17-19-16(23)25)12-7-6-10-22(11-12)15-18-20-21-24(15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,19,25)/t12-/m0/s1.
What are the key properties of 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 340.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95204094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).