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

C14H20N6O2 — CID 134789642

IUPAC3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESC#CCNC(=O)C1CCc2nnc(CNC(=O)NC(C)C)n21
InChIInChI=1S/C14H20N6O2/c1-4-7-15-13(21)10-5-6-11-18-19-12(20(10)11)8-16-14(22)17-9(2)3/h1,9-10H,5-8H2,2-3H3,(H,15,21)(H2,16,17,22)
InChIKeyLKAYDUCTPTWDPU-UHFFFAOYSA-N
MW304.35 g/mol
LogP-0.28
Rot. Bonds5

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

3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134789642) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134789642
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESC#CCNC(=O)C1CCc2nnc(CNC(=O)NC(C)C)n21
InChIInChI=1S/C14H20N6O2/c1-4-7-15-13(21)10-5-6-11-18-19-12(20(10)11)8-16-14(22)17-9(2)3/h1,9-10H,5-8H2,2-3H3,(H,15,21)(H2,16,17,22)
InChIKeyLKAYDUCTPTWDPU-UHFFFAOYSA-N
XLogP-0.28
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134789642) is 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is C#CCNC(=O)C1CCc2nnc(CNC(=O)NC(C)C)n21.
What is the InChIKey of 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is LKAYDUCTPTWDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-4-7-15-13(21)10-5-6-11-18-19-12(20(10)11)8-16-14(22)17-9(2)3/h1,9-10H,5-8H2,2-3H3,(H,15,21)(H2,16,17,22).
What are the key properties of 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 304.35 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134789642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).