1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine

C8H13N5 — CID 62118102

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1Cc1nncn1C
InChIInChI=1S/C8H13N5/c1-12-6-10-11-8(12)5-13-4-2-3-7(13)9/h6,9H,2-5H2,1H3/b9-7+
InChIKeyMVTZJHGDGBFOCE-VQHVLOKHSA-N
MW179.23 g/mol
LogP0.39
Rot. Bonds2

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine (PubChem CID 62118102) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine
PubChem CID62118102
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1Cc1nncn1C
InChIInChI=1S/C8H13N5/c1-12-6-10-11-8(12)5-13-4-2-3-7(13)9/h6,9H,2-5H2,1H3/b9-7+
InChIKeyMVTZJHGDGBFOCE-VQHVLOKHSA-N
XLogP0.39
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
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 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine (CID 62118102) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine is [H]/N=C1\CCCN1Cc1nncn1C.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine?
The InChIKey is MVTZJHGDGBFOCE-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13N5/c1-12-6-10-11-8(12)5-13-4-2-3-7(13)9/h6,9H,2-5H2,1H3/b9-7+.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine has a molecular weight of 179.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-imine is sourced from PubChem (CID 62118102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).