N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride

C15H23Cl2N5O — CID 119856932

IUPACN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCCn1cnnc1-c1cccc(NC(=O)CCCNC)c1.Cl.Cl
InChIInChI=1S/C15H21N5O.2ClH/c1-3-20-11-17-19-15(20)12-6-4-7-13(10-12)18-14(21)8-5-9-16-2;;/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3,(H,18,21);2*1H
InChIKeyLJQPRSOXTYMEGI-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.75
Rot. Bonds7

About N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119856932) has the molecular formula C15H23Cl2N5O and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119856932
Molecular FormulaC15H23Cl2N5O
Molecular Weight360.29 g/mol
Exact Mass359.13
IUPAC NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCCn1cnnc1-c1cccc(NC(=O)CCCNC)c1.Cl.Cl
InChIInChI=1S/C15H21N5O.2ClH/c1-3-20-11-17-19-15(20)12-6-4-7-13(10-12)18-14(21)8-5-9-16-2;;/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3,(H,18,21);2*1H
InChIKeyLJQPRSOXTYMEGI-UHFFFAOYSA-N
XLogP2.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 32580350
2-(4-ethylphenoxy)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 32581166
2-(4-bromophenoxy)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 31917587
(2E,4E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]hexa-2,4-dienamide
CID 32581802
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 78875761
4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939619
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 32576569
4-acetamido-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32582091
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3,5-difluorobenzamide
CID 32572893
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 32582171
(E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 31917654

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride (CID 119856932) is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride is CCn1cnnc1-c1cccc(NC(=O)CCCNC)c1.Cl.Cl.
What is the InChIKey of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is LJQPRSOXTYMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.2ClH/c1-3-20-11-17-19-15(20)12-6-4-7-13(10-12)18-14(21)8-5-9-16-2;;/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3,(H,18,21);2*1H.
What are the key properties of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 360.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119856932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).