2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

C18H17N5OS2 — CID 133493043

IUPAC2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc(COc3ccccc3)n2C)c2c(C)csc2n1
InChIInChI=1S/C18H17N5OS2/c1-11-10-25-16-15(11)17(20-12(2)19-16)26-18-22-21-14(23(18)3)9-24-13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3
InChIKeyQVPQSBLUCNKMMF-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.17
Rot. Bonds5

About 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 133493043) has the molecular formula C18H17N5OS2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID133493043
Molecular FormulaC18H17N5OS2
Molecular Weight383.50 g/mol
Exact Mass383.09
IUPAC Name2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc(COc3ccccc3)n2C)c2c(C)csc2n1
InChIInChI=1S/C18H17N5OS2/c1-11-10-25-16-15(11)17(20-12(2)19-16)26-18-22-21-14(23(18)3)9-24-13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3
InChIKeyQVPQSBLUCNKMMF-UHFFFAOYSA-N
XLogP4.17
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

2,5-dimethyl-4-phenoxythieno[2,3-d]pyrimidine
CID 69020703
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole
CID 129393180
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 83814254
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
CID 133408272
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
4-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17382821
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (CID 133493043) is 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is Cc1nc(Sc2nnc(COc3ccccc3)n2C)c2c(C)csc2n1.
What is the InChIKey of 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is QVPQSBLUCNKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS2/c1-11-10-25-16-15(11)17(20-12(2)19-16)26-18-22-21-14(23(18)3)9-24-13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 383.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).