12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

C14H12BrN5OS — CID 71202401

IUPAC12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCCn1ncnc1-c1nc2c(s1)CCOc1cc(Br)cnc1-2
InChIInChI=1S/C14H12BrN5OS/c1-2-20-13(17-7-18-20)14-19-12-10(22-14)3-4-21-9-5-8(15)6-16-11(9)12/h5-7H,2-4H2,1H3
InChIKeyORQNJEUOKDMQAT-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.18
Rot. Bonds2

About 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (PubChem CID 71202401) has the molecular formula C14H12BrN5OS and a molecular weight of 378.26 g/mol. Its IUPAC name is 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.

Molecular Properties

Compound Name12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
PubChem CID71202401
Molecular FormulaC14H12BrN5OS
Molecular Weight378.26 g/mol
Exact Mass376.99
IUPAC Name12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCCn1ncnc1-c1nc2c(s1)CCOc1cc(Br)cnc1-2
InChIInChI=1S/C14H12BrN5OS/c1-2-20-13(17-7-18-20)14-19-12-10(22-14)3-4-21-9-5-8(15)6-16-11(9)12/h5-7H,2-4H2,1H3
InChIKeyORQNJEUOKDMQAT-UHFFFAOYSA-N
XLogP3.18
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The IUPAC name of 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (CID 71202401) is 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.
What is the SMILES notation for 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The canonical SMILES for 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is CCn1ncnc1-c1nc2c(s1)CCOc1cc(Br)cnc1-2.
What is the InChIKey of 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The InChIKey is ORQNJEUOKDMQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5OS/c1-2-20-13(17-7-18-20)14-19-12-10(22-14)3-4-21-9-5-8(15)6-16-11(9)12/h5-7H,2-4H2,1H3.
What are the key properties of 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene has a molecular weight of 378.26 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is sourced from PubChem (CID 71202401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).