[(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid

C7H12N4O3 — CID 118525703

IUPAC[(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(O)Cn1ccnn1
InChIInChI=1S/C7H12N4O3/c1-5(9-7(13)14)6(12)4-11-3-2-8-10-11/h2-3,5-6,9,12H,4H2,1H3,(H,13,14)/t5-,6?/m0/s1
InChIKeyWPXFGXNQTWRRDT-ZBHICJROSA-N
MW200.20 g/mol
LogP-0.70
Rot. Bonds4

About [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid

[(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid (PubChem CID 118525703) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid
PubChem CID118525703
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Name[(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(O)Cn1ccnn1
InChIInChI=1S/C7H12N4O3/c1-5(9-7(13)14)6(12)4-11-3-2-8-10-11/h2-3,5-6,9,12H,4H2,1H3,(H,13,14)/t5-,6?/m0/s1
InChIKeyWPXFGXNQTWRRDT-ZBHICJROSA-N
XLogP-0.70
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid (CID 118525703) is [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(O)Cn1ccnn1.
What is the InChIKey of [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid?
The InChIKey is WPXFGXNQTWRRDT-ZBHICJROSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-5(9-7(13)14)6(12)4-11-3-2-8-10-11/h2-3,5-6,9,12H,4H2,1H3,(H,13,14)/t5-,6?/m0/s1.
What are the key properties of [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid?
[(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid has a molecular weight of 200.20 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 118525703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).