1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine

C13H17ClN4O — CID 79542672

IUPAC1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1CCOc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4O/c1-2-4-12-13(15)16-17-18(12)7-8-19-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8,15H2,1H3
InChIKeyMKYATATUTJYXQP-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine

1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine (PubChem CID 79542672) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine
PubChem CID79542672
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1CCOc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4O/c1-2-4-12-13(15)16-17-18(12)7-8-19-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8,15H2,1H3
InChIKeyMKYATATUTJYXQP-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine (CID 79542672) is 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1CCOc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine?
The InChIKey is MKYATATUTJYXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-2-4-12-13(15)16-17-18(12)7-8-19-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8,15H2,1H3.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine?
1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine has a molecular weight of 280.76 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 79542672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).