10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C23H25N5O2S2 — CID 4042702

IUPAC10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H25N5O2S2/c1-3-4-12-28-20(14-8-10-15(30-2)11-9-14)26-27-23(28)31-13-18-24-21(29)19-16-6-5-7-17(16)32-22(19)25-18/h8-11H,3-7,12-13H2,1-2H3,(H,24,25,29)
InChIKeyOMMXYLMBZZHRBN-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.83
Rot. Bonds8

About 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 4042702) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID4042702
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Name10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H25N5O2S2/c1-3-4-12-28-20(14-8-10-15(30-2)11-9-14)26-27-23(28)31-13-18-24-21(29)19-16-6-5-7-17(16)32-22(19)25-18/h8-11H,3-7,12-13H2,1-2H3,(H,24,25,29)
InChIKeyOMMXYLMBZZHRBN-UHFFFAOYSA-N
XLogP4.83
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2089442
10-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3257788
10-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5029688
10-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7421779
10-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29463547
10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7854802
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55655560
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2568258
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 31306225
(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460231
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2417217

Frequently Asked Questions

What is the IUPAC name of 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 4042702) is 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is OMMXYLMBZZHRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-3-4-12-28-20(14-8-10-15(30-2)11-9-14)26-27-23(28)31-13-18-24-21(29)19-16-6-5-7-17(16)32-22(19)25-18/h8-11H,3-7,12-13H2,1-2H3,(H,24,25,29).
What are the key properties of 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 467.62 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 4042702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).