5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide

C22H25N9O4S — CID 4281034

IUPAC5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
SMILESCCCCn1c(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H25N9O4S/c1-4-5-11-30-16-19(28(2)22(35)29(3)20(16)34)25-21(30)36-12-14(32)24-18-15(17(23)33)26-31(27-18)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H2,23,33)(H,24,27,32)
InChIKeyPACIDKGNISNOHD-UHFFFAOYSA-N
MW511.57 g/mol
LogP0.64
Rot. Bonds9

About 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide

5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide (PubChem CID 4281034) has the molecular formula C22H25N9O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
PubChem CID4281034
Molecular FormulaC22H25N9O4S
Molecular Weight511.57 g/mol
Exact Mass511.18
IUPAC Name5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
SMILESCCCCn1c(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H25N9O4S/c1-4-5-11-30-16-19(28(2)22(35)29(3)20(16)34)25-21(30)36-12-14(32)24-18-15(17(23)33)26-31(27-18)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H2,23,33)(H,24,27,32)
InChIKeyPACIDKGNISNOHD-UHFFFAOYSA-N
XLogP0.64
TPSA164.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide with MolForge

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Related Compounds

N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 653480
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
The IUPAC name of 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide (CID 4281034) is 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide is CCCCn1c(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
The InChIKey is PACIDKGNISNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O4S/c1-4-5-11-30-16-19(28(2)22(35)29(3)20(16)34)25-21(30)36-12-14(32)24-18-15(17(23)33)26-31(27-18)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H2,23,33)(H,24,27,32).
What are the key properties of 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 4281034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).