1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C17H17ClFN5OS — CID 42274035

IUPAC1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cn(CCNCc2c(F)cccc2Cl)nn1
InChIInChI=1S/C17H17ClFN5OS/c18-14-4-1-5-15(19)13(14)10-20-6-7-24-11-16(22-23-24)17(25)21-9-12-3-2-8-26-12/h1-5,8,11,20H,6-7,9-10H2,(H,21,25)
InChIKeySEOKAQCDKPSBGD-UHFFFAOYSA-N
MW393.88 g/mol
LogP2.85
Rot. Bonds8

About 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 42274035) has the molecular formula C17H17ClFN5OS and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID42274035
Molecular FormulaC17H17ClFN5OS
Molecular Weight393.88 g/mol
Exact Mass393.08
IUPAC Name1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cn(CCNCc2c(F)cccc2Cl)nn1
InChIInChI=1S/C17H17ClFN5OS/c18-14-4-1-5-15(19)13(14)10-20-6-7-24-11-16(22-23-24)17(25)21-9-12-3-2-8-26-12/h1-5,8,11,20H,6-7,9-10H2,(H,21,25)
InChIKeySEOKAQCDKPSBGD-UHFFFAOYSA-N
XLogP2.85
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 25291014
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 4716146
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 100685923
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119429941
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 21282641
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
6-fluoro-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 115496761
6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
CID 119219901
1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 26402089
N-[(2,6-dichlorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 15887858

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 42274035) is 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1cccs1)c1cn(CCNCc2c(F)cccc2Cl)nn1.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is SEOKAQCDKPSBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5OS/c18-14-4-1-5-15(19)13(14)10-20-6-7-24-11-16(22-23-24)17(25)21-9-12-3-2-8-26-12/h1-5,8,11,20H,6-7,9-10H2,(H,21,25).
What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 42274035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).