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

C18H25N5O2 — CID 97069761

IUPAC1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)N[C@@H](C)c1nnc2n1CCC2
InChIInChI=1S/C18H25N5O2/c1-11-7-8-15(25-4)14(10-11)12(2)19-18(24)20-13(3)17-22-21-16-6-5-9-23(16)17/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,19,20,24)/t12-,13+/m1/s1
InChIKeyIWQGTOPTRBRJBR-OLZOCXBDSA-N
MW343.43 g/mol
LogP2.66
Rot. Bonds5

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

1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea (PubChem CID 97069761) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
PubChem CID97069761
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)N[C@@H](C)c1nnc2n1CCC2
InChIInChI=1S/C18H25N5O2/c1-11-7-8-15(25-4)14(10-11)12(2)19-18(24)20-13(3)17-22-21-16-6-5-9-23(16)17/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,19,20,24)/t12-,13+/m1/s1
InChIKeyIWQGTOPTRBRJBR-OLZOCXBDSA-N
XLogP2.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 51079805
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42928249
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9262704
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 97089736
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95759822
1-cyclopentyl-3-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97211815
1-(1-hydroxybutan-2-yl)-3-[1-(2-methoxy-5-methylphenyl)ethyl]urea
CID 110892420
2,2,2-trifluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 62490240
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9262557
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylurea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea (CID 97069761) is 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea is COc1ccc(C)cc1[C@@H](C)NC(=O)N[C@@H](C)c1nnc2n1CCC2.
What is the InChIKey of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The InChIKey is IWQGTOPTRBRJBR-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-11-7-8-15(25-4)14(10-11)12(2)19-18(24)20-13(3)17-22-21-16-6-5-9-23(16)17/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,19,20,24)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea is sourced from PubChem (CID 97069761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).