1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C17H30N6O — CID 60569761

IUPAC1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCCN1CCC(CNC(=O)NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H30N6O/c1-2-8-22-10-7-14(13-22)11-18-17(24)19-12-16-21-20-15-6-4-3-5-9-23(15)16/h14H,2-13H2,1H3,(H2,18,19,24)
InChIKeyJVIMEBAMXHFOCX-UHFFFAOYSA-N
MW334.47 g/mol
LogP1.54
Rot. Bonds6

About 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 60569761) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID60569761
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCCN1CCC(CNC(=O)NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H30N6O/c1-2-8-22-10-7-14(13-22)11-18-17(24)19-12-16-21-20-15-6-4-3-5-9-23(15)16/h14H,2-13H2,1H3,(H2,18,19,24)
InChIKeyJVIMEBAMXHFOCX-UHFFFAOYSA-N
XLogP1.54
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 60569761) is 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CCCN1CCC(CNC(=O)NCc2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is JVIMEBAMXHFOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-2-8-22-10-7-14(13-22)11-18-17(24)19-12-16-21-20-15-6-4-3-5-9-23(15)16/h14H,2-13H2,1H3,(H2,18,19,24).
What are the key properties of 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 334.47 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 60569761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).