1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea

C15H21N5OS — CID 97048749

IUPAC1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
SMILESC[C@H](CNC(=O)NCCc1nnc2n1CCC2)c1cccs1
InChIInChI=1S/C15H21N5OS/c1-11(12-4-3-9-22-12)10-17-15(21)16-7-6-14-19-18-13-5-2-8-20(13)14/h3-4,9,11H,2,5-8,10H2,1H3,(H2,16,17,21)/t11-/m1/s1
InChIKeyGXXFQSMXTBVMBV-LLVKDONJSA-N
MW319.43 g/mol
LogP1.93
Rot. Bonds6

About 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea (PubChem CID 97048749) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
PubChem CID97048749
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
SMILESC[C@H](CNC(=O)NCCc1nnc2n1CCC2)c1cccs1
InChIInChI=1S/C15H21N5OS/c1-11(12-4-3-9-22-12)10-17-15(21)16-7-6-14-19-18-13-5-2-8-20(13)14/h3-4,9,11H,2,5-8,10H2,1H3,(H2,16,17,21)/t11-/m1/s1
InChIKeyGXXFQSMXTBVMBV-LLVKDONJSA-N
XLogP1.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea with MolForge

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Related Compounds

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97048615
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(1-thiophen-2-ylethyl)urea
CID 51077775
1-(2-methyl-1-thiophen-2-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083706
1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 75425428
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
CID 97048590
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97048538
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428
1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
1-[(2-hydroxycyclopentyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 71868184
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635703
(2S,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635701
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
CID 71922272

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
The IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea (CID 97048749) is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
The canonical SMILES for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea is C[C@H](CNC(=O)NCCc1nnc2n1CCC2)c1cccs1.
What is the InChIKey of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
The InChIKey is GXXFQSMXTBVMBV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-11(12-4-3-9-22-12)10-17-15(21)16-7-6-14-19-18-13-5-2-8-20(13)14/h3-4,9,11H,2,5-8,10H2,1H3,(H2,16,17,21)/t11-/m1/s1.
What are the key properties of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea has a molecular weight of 319.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 97048749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).