3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline

C13H17ClN4O — CID 55113512

IUPAC3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cn(C)nn2)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-3-6-19-13-5-4-10(7-12(13)14)15-8-11-9-18(2)17-16-11/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyBCYXNCSIZAYFMQ-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.87
Rot. Bonds6

About 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline

3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline (PubChem CID 55113512) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
PubChem CID55113512
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cn(C)nn2)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-3-6-19-13-5-4-10(7-12(13)14)15-8-11-9-18(2)17-16-11/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyBCYXNCSIZAYFMQ-UHFFFAOYSA-N
XLogP2.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline (CID 55113512) is 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2cn(C)nn2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline?
The InChIKey is BCYXNCSIZAYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-6-19-13-5-4-10(7-12(13)14)15-8-11-9-18(2)17-16-11/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline?
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline has a molecular weight of 280.76 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline is sourced from PubChem (CID 55113512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).