1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea

C14H23N5O3 — CID 97308200

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)NCc2nnc3n2CCC3)[C@@H]1OC
InChIInChI=1S/C14H23N5O3/c1-3-22-10-7-9(13(10)21-2)16-14(20)15-8-12-18-17-11-5-4-6-19(11)12/h9-10,13H,3-8H2,1-2H3,(H2,15,16,20)/t9-,10+,13-/m0/s1
InChIKeyZJQVNNCSHSUDNH-CWSCBRNRSA-N
MW309.37 g/mol
LogP0.22
Rot. Bonds6

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea (PubChem CID 97308200) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea
PubChem CID97308200
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)NCc2nnc3n2CCC3)[C@@H]1OC
InChIInChI=1S/C14H23N5O3/c1-3-22-10-7-9(13(10)21-2)16-14(20)15-8-12-18-17-11-5-4-6-19(11)12/h9-10,13H,3-8H2,1-2H3,(H2,15,16,20)/t9-,10+,13-/m0/s1
InChIKeyZJQVNNCSHSUDNH-CWSCBRNRSA-N
XLogP0.22
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea with MolForge

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea
CID 96566462
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea
CID 71994402
1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 95908428
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 98775912
1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
1-[(1R,2S,3S)-3-ethoxy-2-methoxycyclobutyl]-3-prop-2-enylurea
CID 97308195
1-[(1S,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
CID 97228975
1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
CID 75382344
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea (CID 97308200) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea is CCO[C@@H]1C[C@H](NC(=O)NCc2nnc3n2CCC3)[C@@H]1OC.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea?
The InChIKey is ZJQVNNCSHSUDNH-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-22-10-7-9(13(10)21-2)16-14(20)15-8-12-18-17-11-5-4-6-19(11)12/h9-10,13H,3-8H2,1-2H3,(H2,15,16,20)/t9-,10+,13-/m0/s1.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea has a molecular weight of 309.37 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea is sourced from PubChem (CID 97308200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).