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

C16H13N5S — CID 678368

IUPAC4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C16H13N5S/c1-4-8-13-10(5-1)14-15(17-9-18-16(14)22-13)21-12-7-3-2-6-11(12)19-20-21/h2-3,6-7,9H,1,4-5,8H2
InChIKeyMHKFSUVKILPXAD-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.30
Rot. Bonds1

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

4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 678368) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID678368
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C16H13N5S/c1-4-8-13-10(5-1)14-15(17-9-18-16(14)22-13)21-12-7-3-2-6-11(12)19-20-21/h2-3,6-7,9H,1,4-5,8H2
InChIKeyMHKFSUVKILPXAD-UHFFFAOYSA-N
XLogP3.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.30
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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 678368) is 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is MHKFSUVKILPXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-4-8-13-10(5-1)14-15(17-9-18-16(14)22-13)21-12-7-3-2-6-11(12)19-20-21/h2-3,6-7,9H,1,4-5,8H2.
What are the key properties of 4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(benzotriazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 307.38 g/mol, XLogP of 3.30, 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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 678368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).