N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride

C22H28ClN5O2 — CID 119549755

IUPACN-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)NCCc2ccc(N)cc2)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C22H27N5O2.ClH/c1-4-20-21(22(28)24-14-13-16-5-7-17(23)8-6-16)25-26-27(20)18-9-11-19(12-10-18)29-15(2)3;/h5-12,15H,4,13-14,23H2,1-3H3,(H,24,28);1H
InChIKeyPSQXXEXWKIEGML-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.59
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119549755) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119549755
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)NCCc2ccc(N)cc2)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C22H27N5O2.ClH/c1-4-20-21(22(28)24-14-13-16-5-7-17(23)8-6-16)25-26-27(20)18-9-11-19(12-10-18)29-15(2)3;/h5-12,15H,4,13-14,23H2,1-3H3,(H,24,28);1H
InChIKeyPSQXXEXWKIEGML-UHFFFAOYSA-N
XLogP3.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 120947162
5-ethyl-N-piperidin-4-yl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119390482
N-(1-aminohexan-2-yl)-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119668831
N-[2-(aminomethyl)cyclopentyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119605319
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
CID 119346326
(4-aminopiperidin-1-yl)-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119376951
1-(4-propan-2-yloxyphenyl)-5-propyltriazol-4-amine
CID 79501518
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-phenyltriazole-4-carboxamide
CID 16654298
5-ethyl-N-(3-methylpiperidin-4-yl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120554105
N-[2-(4-aminophenyl)ethyl]-3-propan-2-yloxypyridine-2-carboxamide
CID 119548878
N-cyclohexyl-1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxamide
CID 16654299
5-methyl-N-(2-piperazin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119446433

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride (CID 119549755) is N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride is CCc1c(C(=O)NCCc2ccc(N)cc2)nnn1-c1ccc(OC(C)C)cc1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is PSQXXEXWKIEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.ClH/c1-4-20-21(22(28)24-14-13-16-5-7-17(23)8-6-16)25-26-27(20)18-9-11-19(12-10-18)29-15(2)3;/h5-12,15H,4,13-14,23H2,1-3H3,(H,24,28);1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119549755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).