1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

C5H7ClN4O3 — CID 3332959

IUPAC1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ncn(CC(O)CCl)n1
InChIInChI=1S/C5H7ClN4O3/c6-1-4(11)2-9-3-7-5(8-9)10(12)13/h3-4,11H,1-2H2
InChIKeyVZRHVFFSLCNTPI-UHFFFAOYSA-N
MW206.59 g/mol
LogP-0.21
Rot. Bonds4

About 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 3332959) has the molecular formula C5H7ClN4O3 and a molecular weight of 206.59 g/mol. Its IUPAC name is 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID3332959
Molecular FormulaC5H7ClN4O3
Molecular Weight206.59 g/mol
Exact Mass206.02
IUPAC Name1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ncn(CC(O)CCl)n1
InChIInChI=1S/C5H7ClN4O3/c6-1-4(11)2-9-3-7-5(8-9)10(12)13/h3-4,11H,1-2H2
InChIKeyVZRHVFFSLCNTPI-UHFFFAOYSA-N
XLogP-0.21
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.59
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (CID 3332959) is 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is O=[N+]([O-])c1ncn(CC(O)CCl)n1.
What is the InChIKey of 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is VZRHVFFSLCNTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN4O3/c6-1-4(11)2-9-3-7-5(8-9)10(12)13/h3-4,11H,1-2H2.
What are the key properties of 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 206.59 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 3332959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).