3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline

C10H12ClN5O — CID 63663648

IUPAC3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
SMILESCOCCn1nnnc1-c1c(N)cccc1Cl
InChIInChI=1S/C10H12ClN5O/c1-17-6-5-16-10(13-14-15-16)9-7(11)3-2-4-8(9)12/h2-4H,5-6,12H2,1H3
InChIKeyGBUPYBWSUGUNNB-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.22
Rot. Bonds4

About 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline

3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline (PubChem CID 63663648) has the molecular formula C10H12ClN5O and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
PubChem CID63663648
Molecular FormulaC10H12ClN5O
Molecular Weight253.69 g/mol
Exact Mass253.07
IUPAC Name3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
SMILESCOCCn1nnnc1-c1c(N)cccc1Cl
InChIInChI=1S/C10H12ClN5O/c1-17-6-5-16-10(13-14-15-16)9-7(11)3-2-4-8(9)12/h2-4H,5-6,12H2,1H3
InChIKeyGBUPYBWSUGUNNB-UHFFFAOYSA-N
XLogP1.22
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline (CID 63663648) is 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline is COCCn1nnnc1-c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline?
The InChIKey is GBUPYBWSUGUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O/c1-17-6-5-16-10(13-14-15-16)9-7(11)3-2-4-8(9)12/h2-4H,5-6,12H2,1H3.
What are the key properties of 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline?
3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline has a molecular weight of 253.69 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63663648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).