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

C17H29N5O2 — CID 97228975

IUPAC1-[(1S,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
SMILESCCC1(CC)[C@@H](N(C)C(=O)NCc2nnc3n2CCC3)C[C@H]1OC
InChIInChI=1S/C17H29N5O2/c1-5-17(6-2)12(10-13(17)24-4)21(3)16(23)18-11-15-20-19-14-8-7-9-22(14)15/h12-13H,5-11H2,1-4H3,(H,18,23)/t12-,13+/m0/s1
InChIKeyKSYRVNNBFYGQNF-QWHCGFSZSA-N
MW335.45 g/mol
LogP1.96
Rot. Bonds6

About 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

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 (PubChem CID 97228975) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
PubChem CID97228975
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[(1S,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
SMILESCCC1(CC)[C@@H](N(C)C(=O)NCc2nnc3n2CCC3)C[C@H]1OC
InChIInChI=1S/C17H29N5O2/c1-5-17(6-2)12(10-13(17)24-4)21(3)16(23)18-11-15-20-19-14-8-7-9-22(14)15/h12-13H,5-11H2,1-4H3,(H,18,23)/t12-,13+/m0/s1
InChIKeyKSYRVNNBFYGQNF-QWHCGFSZSA-N
XLogP1.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109390685
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methoxy-2-phenylacetamide
CID 71941313
N-[(1S,3R)-2,2-diethyl-3-methoxycyclobutyl]-N,2-dimethylpyrazole-3-carboxamide
CID 97096634
(2S,3S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylpentanamide
CID 61163593
ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)[C@@H](N(C)C(=O)NCc2nnc3n2CCC3)C[C@H]1OC.
What is the InChIKey of 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?
The InChIKey is KSYRVNNBFYGQNF-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-5-17(6-2)12(10-13(17)24-4)21(3)16(23)18-11-15-20-19-14-8-7-9-22(14)15/h12-13H,5-11H2,1-4H3,(H,18,23)/t12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 335.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97228975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).