1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole

C16H24N8 — CID 165415035

IUPAC1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCn1nc(N2CCCC2)nc1/C=C/c1nc(N2CCCC2)n(C)n1
InChIInChI=1S/C16H24N8/c1-21-14(18-15(20-21)23-9-3-4-10-23)8-7-13-17-16(22(2)19-13)24-11-5-6-12-24/h7-8H,3-6,9-12H2,1-2H3/b8-7+
InChIKeyKRTJBNASMHPQML-BQYQJAHWSA-N
MW328.42 g/mol
LogP1.31
Rot. Bonds4

About 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole

1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 165415035) has the molecular formula C16H24N8 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID165415035
Molecular FormulaC16H24N8
Molecular Weight328.42 g/mol
Exact Mass328.21
IUPAC Name1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCn1nc(N2CCCC2)nc1/C=C/c1nc(N2CCCC2)n(C)n1
InChIInChI=1S/C16H24N8/c1-21-14(18-15(20-21)23-9-3-4-10-23)8-7-13-17-16(22(2)19-13)24-11-5-6-12-24/h7-8H,3-6,9-12H2,1-2H3/b8-7+
InChIKeyKRTJBNASMHPQML-BQYQJAHWSA-N
XLogP1.31
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole (CID 165415035) is 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole is Cn1nc(N2CCCC2)nc1/C=C/c1nc(N2CCCC2)n(C)n1.
What is the InChIKey of 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is KRTJBNASMHPQML-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24N8/c1-21-14(18-15(20-21)23-9-3-4-10-23)8-7-13-17-16(22(2)19-13)24-11-5-6-12-24/h7-8H,3-6,9-12H2,1-2H3/b8-7+.
What are the key properties of 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 328.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 165415035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).