6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

C18H22N6O3S2 — CID 16511436

IUPAC6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c(=O)n(C)c1=O
InChIInChI=1S/C18H22N6O3S2/c1-4-7-24-15(19)14(16(26)23(3)18(24)27)12(25)10-29-17-21-20-13(22(17)2)9-11-6-5-8-28-11/h5-6,8H,4,7,9-10,19H2,1-3H3
InChIKeyDOKZCNGLJDLGCT-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.29
Rot. Bonds8

About 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 16511436) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
PubChem CID16511436
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC Name6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c(=O)n(C)c1=O
InChIInChI=1S/C18H22N6O3S2/c1-4-7-24-15(19)14(16(26)23(3)18(24)27)12(25)10-29-17-21-20-13(22(17)2)9-11-6-5-8-28-11/h5-6,8H,4,7,9-10,19H2,1-3H3
InChIKeyDOKZCNGLJDLGCT-UHFFFAOYSA-N
XLogP1.29
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742456
6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24522385
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742409
1-(5-chlorothiophen-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742843
6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 2504021
6-amino-5-[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 24523317
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503
6-amino-5-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 16524252
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 151395888
2-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454297
6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 16541226

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 16511436) is 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is DOKZCNGLJDLGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-4-7-24-15(19)14(16(26)23(3)18(24)27)12(25)10-29-17-21-20-13(22(17)2)9-11-6-5-8-28-11/h5-6,8H,4,7,9-10,19H2,1-3H3.
What are the key properties of 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 434.55 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 16511436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).