3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C14H21N7O — CID 91782735

IUPAC3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCc1ncn(Cc2nnc(C3CC(N)C3)n2C2CC2)n1
InChIInChI=1S/C14H21N7O/c1-22-7-12-16-8-20(19-12)6-13-17-18-14(9-4-10(15)5-9)21(13)11-2-3-11/h8-11H,2-7,15H2,1H3
InChIKeyWYYOVFBLPLKWKS-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.60
Rot. Bonds6

About 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91782735) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91782735
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCc1ncn(Cc2nnc(C3CC(N)C3)n2C2CC2)n1
InChIInChI=1S/C14H21N7O/c1-22-7-12-16-8-20(19-12)6-13-17-18-14(9-4-10(15)5-9)21(13)11-2-3-11/h8-11H,2-7,15H2,1H3
InChIKeyWYYOVFBLPLKWKS-UHFFFAOYSA-N
XLogP0.60
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91782735) is 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCc1ncn(Cc2nnc(C3CC(N)C3)n2C2CC2)n1.
What is the InChIKey of 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is WYYOVFBLPLKWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-22-7-12-16-8-20(19-12)6-13-17-18-14(9-4-10(15)5-9)21(13)11-2-3-11/h8-11H,2-7,15H2,1H3.
What are the key properties of 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91782735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).