1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane

C17H30N4 — CID 72875383

IUPAC1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane
SMILESCCCn1nc(C2CC2)nc1CCCN1CCCCCC1
InChIInChI=1S/C17H30N4/c1-2-11-21-16(18-17(19-21)15-9-10-15)8-7-14-20-12-5-3-4-6-13-20/h15H,2-14H2,1H3
InChIKeyITMYJPGPONBEHD-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.37
Rot. Bonds7

About 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane

1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane (PubChem CID 72875383) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane
PubChem CID72875383
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane
SMILESCCCn1nc(C2CC2)nc1CCCN1CCCCCC1
InChIInChI=1S/C17H30N4/c1-2-11-21-16(18-17(19-21)15-9-10-15)8-7-14-20-12-5-3-4-6-13-20/h15H,2-14H2,1H3
InChIKeyITMYJPGPONBEHD-UHFFFAOYSA-N
XLogP3.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane?
The IUPAC name of 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane (CID 72875383) is 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane.
What is the SMILES notation for 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane?
The canonical SMILES for 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane is CCCn1nc(C2CC2)nc1CCCN1CCCCCC1.
What is the InChIKey of 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane?
The InChIKey is ITMYJPGPONBEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-2-11-21-16(18-17(19-21)15-9-10-15)8-7-14-20-12-5-3-4-6-13-20/h15H,2-14H2,1H3.
What are the key properties of 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane?
1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane has a molecular weight of 290.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)propyl]azepane is sourced from PubChem (CID 72875383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).