1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride

C16H22Cl3N5O — CID 119430439

IUPAC1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1nc(C(C)C)n(-c2c(Cl)cccc2Cl)n1.Cl
InChIInChI=1S/C16H21Cl2N5O.ClH/c1-10(2)15-21-14(16(24)20-9-5-8-19-3)22-23(15)13-11(17)6-4-7-12(13)18;/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,24);1H
InChIKeyDOMUJJCCMXTVAF-UHFFFAOYSA-N
MW406.75 g/mol
LogP3.46
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride

1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119430439) has the molecular formula C16H22Cl3N5O and a molecular weight of 406.75 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119430439
Molecular FormulaC16H22Cl3N5O
Molecular Weight406.75 g/mol
Exact Mass405.09
IUPAC Name1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1nc(C(C)C)n(-c2c(Cl)cccc2Cl)n1.Cl
InChIInChI=1S/C16H21Cl2N5O.ClH/c1-10(2)15-21-14(16(24)20-9-5-8-19-3)22-23(15)13-11(17)6-4-7-12(13)18;/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,24);1H
InChIKeyDOMUJJCCMXTVAF-UHFFFAOYSA-N
XLogP3.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 53.46
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

1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119504346
propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
CID 86892014
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119385538
1-(2,6-dichlorophenyl)-N-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 97018995
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 86813889
1-(2,6-dichlorophenyl)-5-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 86935702
[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488771
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119392110

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119430439) is 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is CNCCCNC(=O)c1nc(C(C)C)n(-c2c(Cl)cccc2Cl)n1.Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is DOMUJJCCMXTVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O.ClH/c1-10(2)15-21-14(16(24)20-9-5-8-19-3)22-23(15)13-11(17)6-4-7-12(13)18;/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,24);1H.
What are the key properties of 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 406.75 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119430439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).