1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea

C17H29N5O — CID 71923067

IUPAC1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea
SMILESCCC1(CNC(=O)NC(c2nnc3n2CCC3)C(C)C)CCC1
InChIInChI=1S/C17H29N5O/c1-4-17(8-6-9-17)11-18-16(23)19-14(12(2)3)15-21-20-13-7-5-10-22(13)15/h12,14H,4-11H2,1-3H3,(H2,18,19,23)
InChIKeyHBDBOQGVUZBPGU-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.80
Rot. Bonds6

About 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea

1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea (PubChem CID 71923067) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea
PubChem CID71923067
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea
SMILESCCC1(CNC(=O)NC(c2nnc3n2CCC3)C(C)C)CCC1
InChIInChI=1S/C17H29N5O/c1-4-17(8-6-9-17)11-18-16(23)19-14(12(2)3)15-21-20-13-7-5-10-22(13)15/h12,14H,4-11H2,1-3H3,(H2,18,19,23)
InChIKeyHBDBOQGVUZBPGU-UHFFFAOYSA-N
XLogP2.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea?
The IUPAC name of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea (CID 71923067) is 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea.
What is the SMILES notation for 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea?
The canonical SMILES for 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea is CCC1(CNC(=O)NC(c2nnc3n2CCC3)C(C)C)CCC1.
What is the InChIKey of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea?
The InChIKey is HBDBOQGVUZBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-4-17(8-6-9-17)11-18-16(23)19-14(12(2)3)15-21-20-13-7-5-10-22(13)15/h12,14H,4-11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea?
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea is sourced from PubChem (CID 71923067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).