5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride

C19H28ClN5O3 — CID 120947162

IUPAC5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)NCC2CNCC2O)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C19H27N5O3.ClH/c1-4-16-18(19(26)21-10-13-9-20-11-17(13)25)22-23-24(16)14-5-7-15(8-6-14)27-12(2)3;/h5-8,12-13,17,20,25H,4,9-11H2,1-3H3,(H,21,26);1H
InChIKeySULBCMOCPUSEQH-UHFFFAOYSA-N
MW409.92 g/mol
LogP1.35
Rot. Bonds7

About 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride

5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 120947162) has the molecular formula C19H28ClN5O3 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
PubChem CID120947162
Molecular FormulaC19H28ClN5O3
Molecular Weight409.92 g/mol
Exact Mass409.19
IUPAC Name5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)NCC2CNCC2O)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C19H27N5O3.ClH/c1-4-16-18(19(26)21-10-13-9-20-11-17(13)25)22-23-24(16)14-5-7-15(8-6-14)27-12(2)3;/h5-8,12-13,17,20,25H,4,9-11H2,1-3H3,(H,21,26);1H
InChIKeySULBCMOCPUSEQH-UHFFFAOYSA-N
XLogP1.35
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-N-piperidin-4-yl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119390482
5-ethyl-N-(3-methylpiperidin-4-yl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120554105
N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119549755
5-methyl-N-(piperidin-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119461578
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
[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542458
N-(1-aminohexan-2-yl)-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119668831
5-methyl-N-(2-piperidin-3-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119556632
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962514
N-cyclohexyl-1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxamide
CID 16654299

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride (CID 120947162) is 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride is CCc1c(C(=O)NCC2CNCC2O)nnn1-c1ccc(OC(C)C)cc1.Cl.
What is the InChIKey of 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is SULBCMOCPUSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.ClH/c1-4-16-18(19(26)21-10-13-9-20-11-17(13)25)22-23-24(16)14-5-7-15(8-6-14)27-12(2)3;/h5-8,12-13,17,20,25H,4,9-11H2,1-3H3,(H,21,26);1H.
What are the key properties of 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120947162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).