(E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine

C12H11N7 — CID 135858123

IUPAC(E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine
SMILESC(=N/c1n[nH]c(/N=C/c2ccc[nH]2)n1)\c1ccc[nH]1
InChIInChI=1S/C12H11N7/c1-3-9(13-5-1)7-15-11-17-12(19-18-11)16-8-10-4-2-6-14-10/h1-8,13-14H,(H,17,18,19)/b15-7+,16-8+
InChIKeyPBOQCSMUVUOGMD-BGPOSVGRSA-N
MW253.27 g/mol
LogP1.96
Rot. Bonds4

About (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine

(E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine (PubChem CID 135858123) has the molecular formula C12H11N7 and a molecular weight of 253.27 g/mol. Its IUPAC name is (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine
PubChem CID135858123
Molecular FormulaC12H11N7
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine
SMILESC(=N/c1n[nH]c(/N=C/c2ccc[nH]2)n1)\c1ccc[nH]1
InChIInChI=1S/C12H11N7/c1-3-9(13-5-1)7-15-11-17-12(19-18-11)16-8-10-4-2-6-14-10/h1-8,13-14H,(H,17,18,19)/b15-7+,16-8+
InChIKeyPBOQCSMUVUOGMD-BGPOSVGRSA-N
XLogP1.96
TPSA97.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
The IUPAC name of (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine (CID 135858123) is (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine.
What is the SMILES notation for (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
The canonical SMILES for (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine is C(=N/c1n[nH]c(/N=C/c2ccc[nH]2)n1)\c1ccc[nH]1.
What is the InChIKey of (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
The InChIKey is PBOQCSMUVUOGMD-BGPOSVGRSA-N. The full InChI is InChI=1S/C12H11N7/c1-3-9(13-5-1)7-15-11-17-12(19-18-11)16-8-10-4-2-6-14-10/h1-8,13-14H,(H,17,18,19)/b15-7+,16-8+.
What are the key properties of (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine?
(E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine has a molecular weight of 253.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-pyrrol-2-yl)-N-[3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-yl]methanimine is sourced from PubChem (CID 135858123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).