5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide

C17H25N5O2 — CID 169403131

IUPAC5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide
SMILESCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1CN(CC)CC
InChIInChI=1S/C17H25N5O2/c1-4-9-24-14-8-7-12(10-13(14)11-22(5-2)6-3)15-16(17(18)23)20-21-19-15/h7-8,10H,4-6,9,11H2,1-3H3,(H2,18,23)(H,19,20,21)
InChIKeyJIQNAWSBBONJNJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.20
Rot. Bonds9

About 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide

5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide (PubChem CID 169403131) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide
PubChem CID169403131
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide
SMILESCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1CN(CC)CC
InChIInChI=1S/C17H25N5O2/c1-4-9-24-14-8-7-12(10-13(14)11-22(5-2)6-3)15-16(17(18)23)20-21-19-15/h7-8,10H,4-6,9,11H2,1-3H3,(H2,18,23)(H,19,20,21)
InChIKeyJIQNAWSBBONJNJ-UHFFFAOYSA-N
XLogP2.20
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(diethylaminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402966
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
CID 169402524
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169403417
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
5-(3,5-difluoro-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402590
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
CID 169402171

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide (CID 169403131) is 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide is CCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1CN(CC)CC.
What is the InChIKey of 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide?
The InChIKey is JIQNAWSBBONJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-9-24-14-8-7-12(10-13(14)11-22(5-2)6-3)15-16(17(18)23)20-21-19-15/h7-8,10H,4-6,9,11H2,1-3H3,(H2,18,23)(H,19,20,21).
What are the key properties of 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide?
5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).