N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C13H22N6O2 — CID 118740609

IUPACN,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)NC(=O)NCc1nnc2n1C(C(=O)N(C)C)CC2
InChIInChI=1S/C13H22N6O2/c1-8(2)15-13(21)14-7-11-17-16-10-6-5-9(19(10)11)12(20)18(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,21)
InChIKeyVIUAXLMGMOQALN-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.06
Rot. Bonds4

About N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 118740609) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID118740609
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC NameN,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)NC(=O)NCc1nnc2n1C(C(=O)N(C)C)CC2
InChIInChI=1S/C13H22N6O2/c1-8(2)15-13(21)14-7-11-17-16-10-6-5-9(19(10)11)12(20)18(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,21)
InChIKeyVIUAXLMGMOQALN-UHFFFAOYSA-N
XLogP0.06
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 53517601
2-acetamido-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
CID 53521520
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 53526240
N-(2-acetamidoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53565306
N-(2-cyanoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53571520
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)-pyrrolidin-1-ylmethanone
CID 118740464
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
Sdccgsbi-0662665.P001
CID 118740610

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 118740609) is N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(C)NC(=O)NCc1nnc2n1C(C(=O)N(C)C)CC2.
What is the InChIKey of N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is VIUAXLMGMOQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-8(2)15-13(21)14-7-11-17-16-10-6-5-9(19(10)11)12(20)18(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,21).
What are the key properties of N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 118740609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).