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

C17H15N5S — CID 700876

IUPAC4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15N5S/c1-10-18-16(22-13-8-4-3-7-12(13)20-21-22)15-11-6-2-5-9-14(11)23-17(15)19-10/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyFBJFTPMVNFIJDD-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.61
Rot. Bonds1

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

4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 700876) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID700876
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15N5S/c1-10-18-16(22-13-8-4-3-7-12(13)20-21-22)15-11-6-2-5-9-14(11)23-17(15)19-10/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyFBJFTPMVNFIJDD-UHFFFAOYSA-N
XLogP3.61
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 700876) is 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is FBJFTPMVNFIJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-10-18-16(22-13-8-4-3-7-12(13)20-21-22)15-11-6-2-5-9-14(11)23-17(15)19-10/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 321.41 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 700876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).