(7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine

C11H19N3 — CID 58763159

IUPAC(7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine
SMILESCC(C)/C1=N/C/C=C\N=C/N1C(C)C
InChIInChI=1S/C11H19N3/c1-9(2)11-13-7-5-6-12-8-14(11)10(3)4/h5-6,8-10H,7H2,1-4H3/b6-5-,12-8-,13-11-
InChIKeyJPKMQEOLIBOXIW-JBXCVXTRSA-N
MW193.29 g/mol
LogP2.31
Rot. Bonds2

About (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine

(7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine (PubChem CID 58763159) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine.

Molecular Properties

Compound Name(7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine
PubChem CID58763159
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name(7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine
SMILESCC(C)/C1=N/C/C=C\N=C/N1C(C)C
InChIInChI=1S/C11H19N3/c1-9(2)11-13-7-5-6-12-8-14(11)10(3)4/h5-6,8-10H,7H2,1-4H3/b6-5-,12-8-,13-11-
InChIKeyJPKMQEOLIBOXIW-JBXCVXTRSA-N
XLogP2.31
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine?
The IUPAC name of (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine (CID 58763159) is (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine.
What is the SMILES notation for (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine?
The canonical SMILES for (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine is CC(C)/C1=N/C/C=C\N=C/N1C(C)C.
What is the InChIKey of (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine?
The InChIKey is JPKMQEOLIBOXIW-JBXCVXTRSA-N. The full InChI is InChI=1S/C11H19N3/c1-9(2)11-13-7-5-6-12-8-14(11)10(3)4/h5-6,8-10H,7H2,1-4H3/b6-5-,12-8-,13-11-.
What are the key properties of (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine?
(7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine has a molecular weight of 193.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3,4-di(propan-2-yl)-6H-1,3,5-triazocine is sourced from PubChem (CID 58763159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).