2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine

C11H13ClN4O — CID 79872536

IUPAC2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine
SMILESCCOc1nc(N)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C11H13ClN4O/c1-2-17-11-14-10(13)16(15-11)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H2,13,14,15)
InChIKeyFTLIJBXFBBWHIS-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.96
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine

2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine (PubChem CID 79872536) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine
PubChem CID79872536
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine
SMILESCCOc1nc(N)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C11H13ClN4O/c1-2-17-11-14-10(13)16(15-11)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H2,13,14,15)
InChIKeyFTLIJBXFBBWHIS-UHFFFAOYSA-N
XLogP1.96
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine (CID 79872536) is 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine is CCOc1nc(N)n(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine?
The InChIKey is FTLIJBXFBBWHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-2-17-11-14-10(13)16(15-11)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H2,13,14,15).
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine?
2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine has a molecular weight of 252.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine is sourced from PubChem (CID 79872536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).