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

C19H25N5O — CID 71922272

IUPAC1-[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
SMILESO=C(NCCc1nnc2n1CCC2)NC1CCCCc2ccccc21
InChIInChI=1S/C19H25N5O/c25-19(20-12-11-18-23-22-17-10-5-13-24(17)18)21-16-9-4-2-7-14-6-1-3-8-15(14)16/h1,3,6,8,16H,2,4-5,7,9-13H2,(H2,20,21,25)
InChIKeyVMKTYYRCHSZMHV-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.53
Rot. Bonds4

About 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

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 (PubChem CID 71922272) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71922272
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[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
SMILESO=C(NCCc1nnc2n1CCC2)NC1CCCCc2ccccc21
InChIInChI=1S/C19H25N5O/c25-19(20-12-11-18-23-22-17-10-5-13-24(17)18)21-16-9-4-2-7-14-6-1-3-8-15(14)16/h1,3,6,8,16H,2,4-5,7,9-13H2,(H2,20,21,25)
InChIKeyVMKTYYRCHSZMHV-UHFFFAOYSA-N
XLogP2.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
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-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 95622875
1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 75378362
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(2-thiophen-2-ylethyl)urea
CID 51302009
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663
1-[2-(2-methoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 46486313
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

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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCc1nnc2n1CCC2)NC1CCCCc2ccccc21.
What is the InChIKey of 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?
The InChIKey is VMKTYYRCHSZMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c25-19(20-12-11-18-23-22-17-10-5-13-24(17)18)21-16-9-4-2-7-14-6-1-3-8-15(14)16/h1,3,6,8,16H,2,4-5,7,9-13H2,(H2,20,21,25).
What are the key properties of 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?
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 has a molecular weight of 339.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea is sourced from PubChem (CID 71922272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).