4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C19H19N5S — CID 705836

IUPAC4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H19N5S/c1-10-8-14-15(9-11(10)2)24(23-22-14)18-17-13-6-4-5-7-16(13)25-19(17)21-12(3)20-18/h8-9H,4-7H2,1-3H3
InChIKeyZMLWUGVANYFLAE-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.23
Rot. Bonds1

About 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 705836) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID705836
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H19N5S/c1-10-8-14-15(9-11(10)2)24(23-22-14)18-17-13-6-4-5-7-16(13)25-19(17)21-12(3)20-18/h8-9H,4-7H2,1-3H3
InChIKeyZMLWUGVANYFLAE-UHFFFAOYSA-N
XLogP4.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 705836) is 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZMLWUGVANYFLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-10-8-14-15(9-11(10)2)24(23-22-14)18-17-13-6-4-5-7-16(13)25-19(17)21-12(3)20-18/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 349.46 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylbenzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 705836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).