3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C16H25N5O2 — CID 134800244

IUPAC3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)NCC1CCCCC1)CC2
InChIInChI=1S/C16H25N5O2/c1-11(22)17-10-15-20-19-14-8-7-13(21(14)15)16(23)18-9-12-5-3-2-4-6-12/h12-13H,2-10H2,1H3,(H,17,22)(H,18,23)
InChIKeyKLPRZCIODOCBFW-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.10
Rot. Bonds5

About 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134800244) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134800244
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)NCC1CCCCC1)CC2
InChIInChI=1S/C16H25N5O2/c1-11(22)17-10-15-20-19-14-8-7-13(21(14)15)16(23)18-9-12-5-3-2-4-6-12/h12-13H,2-10H2,1H3,(H,17,22)(H,18,23)
InChIKeyKLPRZCIODOCBFW-UHFFFAOYSA-N
XLogP1.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134800244) is 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(=O)NCc1nnc2n1C(C(=O)NCC1CCCCC1)CC2.
What is the InChIKey of 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is KLPRZCIODOCBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11(22)17-10-15-20-19-14-8-7-13(21(14)15)16(23)18-9-12-5-3-2-4-6-12/h12-13H,2-10H2,1H3,(H,17,22)(H,18,23).
What are the key properties of 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134800244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).