4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one

C14H22N6O2 — CID 73425903

IUPAC4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CN2CCOCC2)c(=O)n1CCCn1ccnc1
InChIInChI=1S/C14H22N6O2/c1-13-16-20(12-18-7-9-22-10-8-18)14(21)19(13)5-2-4-17-6-3-15-11-17/h3,6,11H,2,4-5,7-10,12H2,1H3
InChIKeySCJFXKBEWCQTTC-UHFFFAOYSA-N
MW306.37 g/mol
LogP-0.07
Rot. Bonds6

About 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one

4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 73425903) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID73425903
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CN2CCOCC2)c(=O)n1CCCn1ccnc1
InChIInChI=1S/C14H22N6O2/c1-13-16-20(12-18-7-9-22-10-8-18)14(21)19(13)5-2-4-17-6-3-15-11-17/h3,6,11H,2,4-5,7-10,12H2,1H3
InChIKeySCJFXKBEWCQTTC-UHFFFAOYSA-N
XLogP-0.07
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one (CID 73425903) is 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one is Cc1nn(CN2CCOCC2)c(=O)n1CCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is SCJFXKBEWCQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-13-16-20(12-18-7-9-22-10-8-18)14(21)19(13)5-2-4-17-6-3-15-11-17/h3,6,11H,2,4-5,7-10,12H2,1H3.
What are the key properties of 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one?
4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 306.37 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropyl)-5-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 73425903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).