3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid

C16H19N3O4 — CID 54449637

IUPAC3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
SMILESCn1nnc(-c2ccccc2)c1C=CC(O)CC(O)CC(=O)O
InChIInChI=1S/C16H19N3O4/c1-19-14(8-7-12(20)9-13(21)10-15(22)23)16(17-18-19)11-5-3-2-4-6-11/h2-8,12-13,20-21H,9-10H2,1H3,(H,22,23)
InChIKeyWTZYXFLMVKFGCD-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.08
Rot. Bonds7

About 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid

3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid (PubChem CID 54449637) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
PubChem CID54449637
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
SMILESCn1nnc(-c2ccccc2)c1C=CC(O)CC(O)CC(=O)O
InChIInChI=1S/C16H19N3O4/c1-19-14(8-7-12(20)9-13(21)10-15(22)23)16(17-18-19)11-5-3-2-4-6-11/h2-8,12-13,20-21H,9-10H2,1H3,(H,22,23)
InChIKeyWTZYXFLMVKFGCD-UHFFFAOYSA-N
XLogP1.08
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
CID 57494130
(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19914687
(E)-3,5-dihydroxy-7-quinolin-2-ylhept-6-enoic acid
CID 22926278
(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid
CID 101156853
(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
CID 88506736
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 23628051
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid?
The IUPAC name of 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid (CID 54449637) is 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid.
What is the SMILES notation for 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid?
The canonical SMILES for 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid is Cn1nnc(-c2ccccc2)c1C=CC(O)CC(O)CC(=O)O.
What is the InChIKey of 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid?
The InChIKey is WTZYXFLMVKFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-19-14(8-7-12(20)9-13(21)10-15(22)23)16(17-18-19)11-5-3-2-4-6-11/h2-8,12-13,20-21H,9-10H2,1H3,(H,22,23).
What are the key properties of 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid?
3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid is sourced from PubChem (CID 54449637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).