1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione

C17H18ClN5O3 — CID 97435603

IUPAC1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione
SMILESCC[C@@H](O)Cn1nc(-c2ccc(Cl)cc2)nc1Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18ClN5O3/c1-2-13(24)9-23-14(10-22-8-7-15(25)20-17(22)26)19-16(21-23)11-3-5-12(18)6-4-11/h3-8,13,24H,2,9-10H2,1H3,(H,20,25,26)/t13-/m1/s1
InChIKeyAYJMHOPWIGIHLE-CYBMUJFWSA-N
MW375.82 g/mol
LogP1.27
Rot. Bonds6

About 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione

1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione (PubChem CID 97435603) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione
PubChem CID97435603
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione
SMILESCC[C@@H](O)Cn1nc(-c2ccc(Cl)cc2)nc1Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18ClN5O3/c1-2-13(24)9-23-14(10-22-8-7-15(25)20-17(22)26)19-16(21-23)11-3-5-12(18)6-4-11/h3-8,13,24H,2,9-10H2,1H3,(H,20,25,26)/t13-/m1/s1
InChIKeyAYJMHOPWIGIHLE-CYBMUJFWSA-N
XLogP1.27
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

(2S)-1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
CID 97434536
1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 103041458
1-[(2R)-2-hydroxybutyl]-4-methylpyrimidin-2-one
CID 58922325
1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea
CID 53237631
1-[(6-amino-3-chloro-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 55127737
3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
CID 124955370
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 156612581
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate
CID 6431744

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione (CID 97435603) is 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione is CC[C@@H](O)Cn1nc(-c2ccc(Cl)cc2)nc1Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is AYJMHOPWIGIHLE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-2-13(24)9-23-14(10-22-8-7-15(25)20-17(22)26)19-16(21-23)11-3-5-12(18)6-4-11/h3-8,13,24H,2,9-10H2,1H3,(H,20,25,26)/t13-/m1/s1.
What are the key properties of 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione?
1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 375.82 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 97435603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).