N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine

C17H26N5+ — CID 174256697

IUPACN-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine
SMILESC=NC1=C(/C=C\C)CC(n2nc(C(C)C)[n+]3c2CNCC3)C1
InChIInChI=1S/C17H26N5/c1-5-6-13-9-14(10-15(13)18-4)22-16-11-19-7-8-21(16)17(20-22)12(2)3/h5-6,12,14,19H,4,7-11H2,1-3H3/q+1/b6-5-
InChIKeyKROMESRBGVIAOW-WAYWQWQTSA-N
MW300.43 g/mol
LogP2.26
Rot. Bonds4

About N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine

N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine (PubChem CID 174256697) has the molecular formula C17H26N5+ and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine.

Molecular Properties

Compound NameN-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine
PubChem CID174256697
Molecular FormulaC17H26N5+
Molecular Weight300.43 g/mol
Exact Mass300.22
IUPAC NameN-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine
SMILESC=NC1=C(/C=C\C)CC(n2nc(C(C)C)[n+]3c2CNCC3)C1
InChIInChI=1S/C17H26N5/c1-5-6-13-9-14(10-15(13)18-4)22-16-11-19-7-8-21(16)17(20-22)12(2)3/h5-6,12,14,19H,4,7-11H2,1-3H3/q+1/b6-5-
InChIKeyKROMESRBGVIAOW-WAYWQWQTSA-N
XLogP2.26
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine?
The IUPAC name of N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine (CID 174256697) is N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine.
What is the SMILES notation for N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine?
The canonical SMILES for N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine is C=NC1=C(/C=C\C)CC(n2nc(C(C)C)[n+]3c2CNCC3)C1.
What is the InChIKey of N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine?
The InChIKey is KROMESRBGVIAOW-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H26N5/c1-5-6-13-9-14(10-15(13)18-4)22-16-11-19-7-8-21(16)17(20-22)12(2)3/h5-6,12,14,19H,4,7-11H2,1-3H3/q+1/b6-5-.
What are the key properties of N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine?
N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine has a molecular weight of 300.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl)-2-[(Z)-prop-1-enyl]cyclopenten-1-yl]methanimine is sourced from PubChem (CID 174256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).