methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate

C18H22N4O3 — CID 122144863

IUPACmethyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cn(-c2cccc(C)c2)nn1)C1CCCC1
InChIInChI=1S/C18H22N4O3/c1-13-6-5-9-15(10-13)22-11-16(19-20-22)18(24)21(12-17(23)25-2)14-7-3-4-8-14/h5-6,9-11,14H,3-4,7-8,12H2,1-2H3
InChIKeyGBDIGOOGPYFQLN-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate

methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate (PubChem CID 122144863) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate
PubChem CID122144863
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cn(-c2cccc(C)c2)nn1)C1CCCC1
InChIInChI=1S/C18H22N4O3/c1-13-6-5-9-15(10-13)22-11-16(19-20-22)18(24)21(12-17(23)25-2)14-7-3-4-8-14/h5-6,9-11,14H,3-4,7-8,12H2,1-2H3
InChIKeyGBDIGOOGPYFQLN-UHFFFAOYSA-N
XLogP2.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylphenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119531389
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid
CID 119204799
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
N-cyclobutyl-N-(2-hydroxyethyl)-1-phenyltriazole-4-carboxamide
CID 102684340
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 98708325
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690789
1-(3-methylphenyl)-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119387980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate (CID 122144863) is methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate is COC(=O)CN(C(=O)c1cn(-c2cccc(C)c2)nn1)C1CCCC1.
What is the InChIKey of methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate?
The InChIKey is GBDIGOOGPYFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-6-5-9-15(10-13)22-11-16(19-20-22)18(24)21(12-17(23)25-2)14-7-3-4-8-14/h5-6,9-11,14H,3-4,7-8,12H2,1-2H3.
What are the key properties of methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate?
methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate has a molecular weight of 342.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 122144863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).