1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione

C15H17N5O3S — CID 131951315

IUPAC1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2nc(Cc3cccs3)nn2CCO)c(=O)[nH]c1=O
InChIInChI=1S/C15H17N5O3S/c1-10-8-19(15(23)17-14(10)22)9-13-16-12(18-20(13)4-5-21)7-11-3-2-6-24-11/h2-3,6,8,21H,4-5,7,9H2,1H3,(H,17,22,23)
InChIKeyLBZJFOPAQOQTEM-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.13
Rot. Bonds6

About 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione

1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 131951315) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID131951315
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2nc(Cc3cccs3)nn2CCO)c(=O)[nH]c1=O
InChIInChI=1S/C15H17N5O3S/c1-10-8-19(15(23)17-14(10)22)9-13-16-12(18-20(13)4-5-21)7-11-3-2-6-24-11/h2-3,6,8,21H,4-5,7,9H2,1H3,(H,17,22,23)
InChIKeyLBZJFOPAQOQTEM-UHFFFAOYSA-N
XLogP0.13
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one
CID 72928512
2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72869901
2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72897243
ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821936
1-[(6-chloro-2-pyridinyl)methyl]-5-methylpyrimidine-2,4-dione
CID 79240925
2-[3-[2-propyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
CID 72875698
5-methyl-1-[(3-methylimidazol-4-yl)methyl]pyrimidine-2,4-dione
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3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79012199
1-(2,2-difluoro-2-phenylethyl)-5-methylpyrimidine-2,4-dione
CID 116790659
4-methyl-3-(thiophen-2-ylmethyl)-1H-benzimidazol-2-one
CID 117209326
3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 112568925
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione (CID 131951315) is 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2nc(Cc3cccs3)nn2CCO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LBZJFOPAQOQTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-10-8-19(15(23)17-14(10)22)9-13-16-12(18-20(13)4-5-21)7-11-3-2-6-24-11/h2-3,6,8,21H,4-5,7,9H2,1H3,(H,17,22,23).
What are the key properties of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 347.40 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 131951315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).