1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

C19H26N6O2 — CID 126424304

IUPAC1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(N2CCCC2=O)c(C)c1)c1ncnn1CC
InChIInChI=1S/C19H26N6O2/c1-4-15(18-20-12-21-25(18)5-2)23-19(27)22-14-8-9-16(13(3)11-14)24-10-6-7-17(24)26/h8-9,11-12,15H,4-7,10H2,1-3H3,(H2,22,23,27)/t15-/m0/s1
InChIKeyAROJOQVXUQQDBJ-HNNXBMFYSA-N
MW370.46 g/mol
LogP3.01
Rot. Bonds6

About 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea (PubChem CID 126424304) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
PubChem CID126424304
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(N2CCCC2=O)c(C)c1)c1ncnn1CC
InChIInChI=1S/C19H26N6O2/c1-4-15(18-20-12-21-25(18)5-2)23-19(27)22-14-8-9-16(13(3)11-14)24-10-6-7-17(24)26/h8-9,11-12,15H,4-7,10H2,1-3H3,(H2,22,23,27)/t15-/m0/s1
InChIKeyAROJOQVXUQQDBJ-HNNXBMFYSA-N
XLogP3.01
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea (CID 126424304) is 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea is CC[C@H](NC(=O)Nc1ccc(N2CCCC2=O)c(C)c1)c1ncnn1CC.
What is the InChIKey of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea?
The InChIKey is AROJOQVXUQQDBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-4-15(18-20-12-21-25(18)5-2)23-19(27)22-14-8-9-16(13(3)11-14)24-10-6-7-17(24)26/h8-9,11-12,15H,4-7,10H2,1-3H3,(H2,22,23,27)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea?
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea has a molecular weight of 370.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea is sourced from PubChem (CID 126424304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).