4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine

C12H12ClN5S2 — CID 104602712

IUPAC4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CSc3ncnn3C)nc(Cl)c2c1C
InChIInChI=1S/C12H12ClN5S2/c1-6-7(2)20-11-9(6)10(13)16-8(17-11)4-19-12-14-5-15-18(12)3/h5H,4H2,1-3H3
InChIKeyDNVOYKPNUBQBRA-UHFFFAOYSA-N
MW325.85 g/mol
LogP3.38
Rot. Bonds3

About 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine

4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine (PubChem CID 104602712) has the molecular formula C12H12ClN5S2 and a molecular weight of 325.85 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
PubChem CID104602712
Molecular FormulaC12H12ClN5S2
Molecular Weight325.85 g/mol
Exact Mass325.02
IUPAC Name4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CSc3ncnn3C)nc(Cl)c2c1C
InChIInChI=1S/C12H12ClN5S2/c1-6-7(2)20-11-9(6)10(13)16-8(17-11)4-19-12-14-5-15-18(12)3/h5H,4H2,1-3H3
InChIKeyDNVOYKPNUBQBRA-UHFFFAOYSA-N
XLogP3.38
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-chloro-5,6-dimethyl-2-(1,2,4-triazol-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 43146912
4-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146932
4-chloro-5,6-dimethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
CID 60875988
2-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]phenol
CID 62026693
4-chloro-5,6-dimethyl-2-[(2-methylfuran-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
CID 107779311
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidin-4-amine
CID 104603999
2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 104602715
4-chloro-2-(methoxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146917
5-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-2-amine
CID 104604017
4-chloro-5,6-dimethyl-2-propylsulfanylthieno[2,3-d]pyrimidine
CID 82316401
4-chloro-5,6-dimethyl-2-(phenoxymethyl)thieno[2,3-d]pyrimidine
CID 43329294
4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 114211085

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine (CID 104602712) is 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine is Cc1sc2nc(CSc3ncnn3C)nc(Cl)c2c1C.
What is the InChIKey of 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
The InChIKey is DNVOYKPNUBQBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S2/c1-6-7(2)20-11-9(6)10(13)16-8(17-11)4-19-12-14-5-15-18(12)3/h5H,4H2,1-3H3.
What are the key properties of 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine has a molecular weight of 325.85 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 104602712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).