1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea

C18H29N7O3 — CID 134798699

IUPAC1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea
SMILESCC(=O)N1CCN(C(=O)C2CCc3nnc(CNC(=O)NC(C)(C)C)n32)CC1
InChIInChI=1S/C18H29N7O3/c1-12(26)23-7-9-24(10-8-23)16(27)13-5-6-14-21-22-15(25(13)14)11-19-17(28)20-18(2,3)4/h13H,5-11H2,1-4H3,(H2,19,20,28)
InChIKeyNEPAATLCVCMORK-UHFFFAOYSA-N
MW391.48 g/mol
LogP0.05
Rot. Bonds3

About 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea

1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea (PubChem CID 134798699) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea
PubChem CID134798699
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC Name1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea
SMILESCC(=O)N1CCN(C(=O)C2CCc3nnc(CNC(=O)NC(C)(C)C)n32)CC1
InChIInChI=1S/C18H29N7O3/c1-12(26)23-7-9-24(10-8-23)16(27)13-5-6-14-21-22-15(25(13)14)11-19-17(28)20-18(2,3)4/h13H,5-11H2,1-4H3,(H2,19,20,28)
InChIKeyNEPAATLCVCMORK-UHFFFAOYSA-N
XLogP0.05
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea with MolForge

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Related Compounds

4-acetamido-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 53514334
2-acetamido-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
CID 53521520
2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 53588470
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56913790
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 60763780
Sdccgsbi-0662674.P001
CID 118740461
(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-morpholin-4-ylmethanone
CID 118740463
Sdccgsbi-0662644.P001
CID 118740491
3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740607
N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740609
Sdccgsbi-0662665.P001
CID 118740610
3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134798160

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea?
The IUPAC name of 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea (CID 134798699) is 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea.
What is the SMILES notation for 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea?
The canonical SMILES for 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea is CC(=O)N1CCN(C(=O)C2CCc3nnc(CNC(=O)NC(C)(C)C)n32)CC1.
What is the InChIKey of 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea?
The InChIKey is NEPAATLCVCMORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3/c1-12(26)23-7-9-24(10-8-23)16(27)13-5-6-14-21-22-15(25(13)14)11-19-17(28)20-18(2,3)4/h13H,5-11H2,1-4H3,(H2,19,20,28).
What are the key properties of 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea?
1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea has a molecular weight of 391.48 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea is sourced from PubChem (CID 134798699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).