3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol

C12H14ClN5O3 — CID 82863110

IUPAC3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCc2cn(CCCO)nn2)cc1Cl
InChIInChI=1S/C12H14ClN5O3/c13-11-6-9(2-3-12(11)18(20)21)14-7-10-8-17(16-15-10)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2
InChIKeyDVNRVMKLMJXOTN-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.83
Rot. Bonds7

About 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 82863110) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID82863110
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCc2cn(CCCO)nn2)cc1Cl
InChIInChI=1S/C12H14ClN5O3/c13-11-6-9(2-3-12(11)18(20)21)14-7-10-8-17(16-15-10)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2
InChIKeyDVNRVMKLMJXOTN-UHFFFAOYSA-N
XLogP1.83
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol (CID 82863110) is 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol is O=[N+]([O-])c1ccc(NCc2cn(CCCO)nn2)cc1Cl.
What is the InChIKey of 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is DVNRVMKLMJXOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c13-11-6-9(2-3-12(11)18(20)21)14-7-10-8-17(16-15-10)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2.
What are the key properties of 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 311.73 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 82863110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).