N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide

C12H15N5O — CID 116650052

IUPACN-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)c2ccc(N)cc2)n[nH]1
InChIInChI=1S/C12H15N5O/c1-7(9-3-5-10(13)6-4-9)14-12(18)11-15-8(2)16-17-11/h3-7H,13H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyBCLVXHVBVILDQX-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.19
Rot. Bonds3

About N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide

N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 116650052) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID116650052
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)c2ccc(N)cc2)n[nH]1
InChIInChI=1S/C12H15N5O/c1-7(9-3-5-10(13)6-4-9)14-12(18)11-15-8(2)16-17-11/h3-7H,13H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyBCLVXHVBVILDQX-UHFFFAOYSA-N
XLogP1.19
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-aminophenyl)ethyl]pyridine-4-carboxamide
CID 43297585
1-(4-aminophenyl)ethylurea
CID 43298080
N-[(1S)-1-(4-aminophenyl)ethyl]benzamide
CID 35525579
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 113387499
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 81364308
N-[1-(4-aminophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616337
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 81359186
4-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 107868791
N-[1-(4-aminophenyl)ethyl]-1H-indole-2-carboxamide
CID 116650098
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107861491
4-amino-5-ethyl-N-[1-(4-methylphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 62080944
2-amino-N-[1-(4-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55116256

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide (CID 116650052) is N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC(C)c2ccc(N)cc2)n[nH]1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BCLVXHVBVILDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-7(9-3-5-10(13)6-4-9)14-12(18)11-15-8(2)16-17-11/h3-7H,13H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide?
N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 245.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-5-methyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 116650052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).