[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid

C9H13N5O3 — CID 170166924

IUPAC[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid
SMILESNC(=O)[C@H](C[C@@H]1CCn2cnnc21)NC(=O)O
InChIInChI=1S/C9H13N5O3/c10-7(15)6(12-9(16)17)3-5-1-2-14-4-11-13-8(5)14/h4-6,12H,1-3H2,(H2,10,15)(H,16,17)/t5-,6-/m0/s1
InChIKeyPJBZLQNVXITCLX-WDSKDSINSA-N
MW239.23 g/mol
LogP-0.72
Rot. Bonds4

About [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 170166924) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID170166924
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid
SMILESNC(=O)[C@H](C[C@@H]1CCn2cnnc21)NC(=O)O
InChIInChI=1S/C9H13N5O3/c10-7(15)6(12-9(16)17)3-5-1-2-14-4-11-13-8(5)14/h4-6,12H,1-3H2,(H2,10,15)(H,16,17)/t5-,6-/m0/s1
InChIKeyPJBZLQNVXITCLX-WDSKDSINSA-N
XLogP-0.72
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid (CID 170166924) is [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid is NC(=O)[C@H](C[C@@H]1CCn2cnnc21)NC(=O)O.
What is the InChIKey of [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is PJBZLQNVXITCLX-WDSKDSINSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-7(15)6(12-9(16)17)3-5-1-2-14-4-11-13-8(5)14/h4-6,12H,1-3H2,(H2,10,15)(H,16,17)/t5-,6-/m0/s1.
What are the key properties of [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 239.23 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 170166924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).