1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea

C18H26N6O — CID 97089877

IUPAC1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
SMILESC[C@@H](NC(=O)NC[C@@H](c1ccccc1)N1CCCC1)c1nncn1C
InChIInChI=1S/C18H26N6O/c1-14(17-22-20-13-23(17)2)21-18(25)19-12-16(24-10-6-7-11-24)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,25)/t14-,16+/m1/s1
InChIKeySXGBDMGPFQGABO-ZBFHGGJFSA-N
MW342.45 g/mol
LogP2.01
Rot. Bonds6

About 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea

1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea (PubChem CID 97089877) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
PubChem CID97089877
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
SMILESC[C@@H](NC(=O)NC[C@@H](c1ccccc1)N1CCCC1)c1nncn1C
InChIInChI=1S/C18H26N6O/c1-14(17-22-20-13-23(17)2)21-18(25)19-12-16(24-10-6-7-11-24)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,25)/t14-,16+/m1/s1
InChIKeySXGBDMGPFQGABO-ZBFHGGJFSA-N
XLogP2.01
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97089880
1-[(2S)-2-morpholin-4-yl-2-phenylethyl]-3-[(1R)-1-phenylethyl]urea
CID 51934988
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53499682
1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95124287
1-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94030429
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
1-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 98752905
1-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 98752904
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95573499
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(propan-2-ylamino)acetamide
CID 61249970

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea (CID 97089877) is 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea is C[C@@H](NC(=O)NC[C@@H](c1ccccc1)N1CCCC1)c1nncn1C.
What is the InChIKey of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is SXGBDMGPFQGABO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14(17-22-20-13-23(17)2)21-18(25)19-12-16(24-10-6-7-11-24)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,25)/t14-,16+/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea?
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 342.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 97089877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).