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

C18H29N7O2 — CID 95193107

IUPAC3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)[C@@H](C)Cn3nc(C)nc3C)CC2)n[nH]c1=O
InChIInChI=1S/C18H29N7O2/c1-5-24-16(20-21-18(24)27)10-15-6-8-23(9-7-15)17(26)12(2)11-25-14(4)19-13(3)22-25/h12,15H,5-11H2,1-4H3,(H,21,27)/t12-/m0/s1
InChIKeyZNVILGCFKUHJBG-LBPRGKRZSA-N
MW375.48 g/mol
LogP0.92
Rot. Bonds6

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

3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 95193107) has the molecular formula C18H29N7O2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID95193107
Molecular FormulaC18H29N7O2
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC Name3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)[C@@H](C)Cn3nc(C)nc3C)CC2)n[nH]c1=O
InChIInChI=1S/C18H29N7O2/c1-5-24-16(20-21-18(24)27)10-15-6-8-23(9-7-15)17(26)12(2)11-25-14(4)19-13(3)22-25/h12,15H,5-11H2,1-4H3,(H,21,27)/t12-/m0/s1
InChIKeyZNVILGCFKUHJBG-LBPRGKRZSA-N
XLogP0.92
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 95193107) is 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)[C@@H](C)Cn3nc(C)nc3C)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZNVILGCFKUHJBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H29N7O2/c1-5-24-16(20-21-18(24)27)10-15-6-8-23(9-7-15)17(26)12(2)11-25-14(4)19-13(3)22-25/h12,15H,5-11H2,1-4H3,(H,21,27)/t12-/m0/s1.
What are the key properties of 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 375.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95193107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).