acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide

C19H27N5O4 — CID 155938181

IUPACacetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)O.Cc1ccc(-n2nc(CC(N)=O)nc2[C@H]2C[C@@H](N)[C@H](O)C2)c(C)c1
InChIInChI=1S/C17H23N5O2.C2H4O2/c1-9-3-4-13(10(2)5-9)22-17(11-6-12(18)14(23)7-11)20-16(21-22)8-15(19)24;1-2(3)4/h3-5,11-12,14,23H,6-8,18H2,1-2H3,(H2,19,24);1H3,(H,3,4)/t11-,12+,14+;/m0./s1
InChIKeyLDFYHDNRZSVAHC-UHQOWUJDSA-N
MW389.46 g/mol
LogP0.57
Rot. Bonds4

About acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide

acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 155938181) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID155938181
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nameacetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)O.Cc1ccc(-n2nc(CC(N)=O)nc2[C@H]2C[C@@H](N)[C@H](O)C2)c(C)c1
InChIInChI=1S/C17H23N5O2.C2H4O2/c1-9-3-4-13(10(2)5-9)22-17(11-6-12(18)14(23)7-11)20-16(21-22)8-15(19)24;1-2(3)4/h3-5,11-12,14,23H,6-8,18H2,1-2H3,(H2,19,24);1H3,(H,3,4)/t11-,12+,14+;/m0./s1
InChIKeyLDFYHDNRZSVAHC-UHQOWUJDSA-N
XLogP0.57
TPSA157.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetamide
CID 166615007
2-[1-(2,4-dimethylphenyl)-5-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
CID 97446199
acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155972206
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155498067
acetic acid;(1R,2R,4S)-2-amino-4-[2-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155940512
(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
CID 155940653
(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 72847637
(E)-3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82419247
2-[1-(2,3-dimethylphenyl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146040623
1-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 13132138
3-cyclopropyl-1-(2,4-dimethylphenyl)pyrazole-5-carboxylic acid
CID 83731165

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide (CID 155938181) is acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide is CC(=O)O.Cc1ccc(-n2nc(CC(N)=O)nc2[C@H]2C[C@@H](N)[C@H](O)C2)c(C)c1.
What is the InChIKey of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LDFYHDNRZSVAHC-UHQOWUJDSA-N. The full InChI is InChI=1S/C17H23N5O2.C2H4O2/c1-9-3-4-13(10(2)5-9)22-17(11-6-12(18)14(23)7-11)20-16(21-22)8-15(19)24;1-2(3)4/h3-5,11-12,14,23H,6-8,18H2,1-2H3,(H2,19,24);1H3,(H,3,4)/t11-,12+,14+;/m0./s1.
What are the key properties of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide?
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 389.46 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 155938181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).