1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane

C18H24N6 — CID 140542747

IUPAC1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane
SMILESc1cc(CC2CN(Cc3cc[nH]c3)NN(Cc3cc[nH]c3)C2)c[nH]1
InChIInChI=1S/C18H24N6/c1-4-19-8-15(1)7-18-13-23(11-16-2-5-20-9-16)22-24(14-18)12-17-3-6-21-10-17/h1-6,8-10,18-22H,7,11-14H2
InChIKeyXJWTXYCJKOSUDP-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.27
Rot. Bonds6

About 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane

1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane (PubChem CID 140542747) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane.

Molecular Properties

Compound Name1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane
PubChem CID140542747
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane
SMILESc1cc(CC2CN(Cc3cc[nH]c3)NN(Cc3cc[nH]c3)C2)c[nH]1
InChIInChI=1S/C18H24N6/c1-4-19-8-15(1)7-18-13-23(11-16-2-5-20-9-16)22-24(14-18)12-17-3-6-21-10-17/h1-6,8-10,18-22H,7,11-14H2
InChIKeyXJWTXYCJKOSUDP-UHFFFAOYSA-N
XLogP2.27
TPSA65.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane?
The IUPAC name of 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane (CID 140542747) is 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane.
What is the SMILES notation for 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane?
The canonical SMILES for 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane is c1cc(CC2CN(Cc3cc[nH]c3)NN(Cc3cc[nH]c3)C2)c[nH]1.
What is the InChIKey of 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane?
The InChIKey is XJWTXYCJKOSUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6/c1-4-19-8-15(1)7-18-13-23(11-16-2-5-20-9-16)22-24(14-18)12-17-3-6-21-10-17/h1-6,8-10,18-22H,7,11-14H2.
What are the key properties of 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane?
1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane has a molecular weight of 324.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1H-pyrrol-3-ylmethyl)triazinane is sourced from PubChem (CID 140542747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).