1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide

C21H22ClN5O3 — CID 26402089

IUPAC1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESO=C(NCCc1ccccc1)c1cn(CCNCc2cc3c(cc2Cl)OCO3)nn1
InChIInChI=1S/C21H22ClN5O3/c22-17-11-20-19(29-14-30-20)10-16(17)12-23-8-9-27-13-18(25-26-27)21(28)24-7-6-15-4-2-1-3-5-15/h1-5,10-11,13,23H,6-9,12,14H2,(H,24,28)
InChIKeyIQEXXVPXVGHPGW-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.42
Rot. Bonds9

About 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide

1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 26402089) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID26402089
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESO=C(NCCc1ccccc1)c1cn(CCNCc2cc3c(cc2Cl)OCO3)nn1
InChIInChI=1S/C21H22ClN5O3/c22-17-11-20-19(29-14-30-20)10-16(17)12-23-8-9-27-13-18(25-26-27)21(28)24-7-6-15-4-2-1-3-5-15/h1-5,10-11,13,23H,6-9,12,14H2,(H,24,28)
InChIKeyIQEXXVPXVGHPGW-UHFFFAOYSA-N
XLogP2.42
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 26359596
1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 103243079
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
1-benzyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 24633183
1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide
CID 118758703
1-benzyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]triazole-4-carboxamide
CID 134046082
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 47089082
N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)triazole-4-carboxamide
CID 42526690
2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 167961993

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide (CID 26402089) is 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide is O=C(NCCc1ccccc1)c1cn(CCNCc2cc3c(cc2Cl)OCO3)nn1.
What is the InChIKey of 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is IQEXXVPXVGHPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c22-17-11-20-19(29-14-30-20)10-16(17)12-23-8-9-27-13-18(25-26-27)21(28)24-7-6-15-4-2-1-3-5-15/h1-5,10-11,13,23H,6-9,12,14H2,(H,24,28).
What are the key properties of 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 26402089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).