N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide

C14H18FN5O — CID 53332712

IUPACN-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
SMILESCc1cc(-n2cc(C(=O)NCCN(C)C)nn2)ccc1F
InChIInChI=1S/C14H18FN5O/c1-10-8-11(4-5-12(10)15)20-9-13(17-18-20)14(21)16-6-7-19(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,21)
InChIKeyBBOUXGKOORRDFP-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.01
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide (PubChem CID 53332712) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
PubChem CID53332712
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC NameN-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
SMILESCc1cc(-n2cc(C(=O)NCCN(C)C)nn2)ccc1F
InChIInChI=1S/C14H18FN5O/c1-10-8-11(4-5-12(10)15)20-9-13(17-18-20)14(21)16-6-7-19(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,21)
InChIKeyBBOUXGKOORRDFP-UHFFFAOYSA-N
XLogP1.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-3-methylphenyl)-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 53332669
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
N-[(2,5-dimethoxyphenyl)methyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332680
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554
1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide
CID 86991560
N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 3231000
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 95183296
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
N-(5-chloro-2-methylphenyl)-1-(3-hydroxy-4-methylphenyl)triazole-4-carboxamide
CID 155591167

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide (CID 53332712) is N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide is Cc1cc(-n2cc(C(=O)NCCN(C)C)nn2)ccc1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
The InChIKey is BBOUXGKOORRDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-10-8-11(4-5-12(10)15)20-9-13(17-18-20)14(21)16-6-7-19(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,21).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 53332712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).