1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea

C18H26N6O — CID 30936534

IUPAC1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESCc1nc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)nn1C(C)C
InChIInChI=1S/C18H26N6O/c1-13(2)24-14(3)20-17(22-24)21-18(25)19-11-15-9-10-23(12-15)16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3,(H2,19,21,22,25)/t15-/m0/s1
InChIKeyBMEPYVGLKFDPBU-HNNXBMFYSA-N
MW342.45 g/mol
LogP2.82
Rot. Bonds5

About 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea

1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea (PubChem CID 30936534) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
PubChem CID30936534
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESCc1nc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)nn1C(C)C
InChIInChI=1S/C18H26N6O/c1-13(2)24-14(3)20-17(22-24)21-18(25)19-11-15-9-10-23(12-15)16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3,(H2,19,21,22,25)/t15-/m0/s1
InChIKeyBMEPYVGLKFDPBU-HNNXBMFYSA-N
XLogP2.82
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51084019
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94047838
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
N-ethyl-2-[(1-phenylpyrrolidin-3-yl)methylcarbamoylamino]acetamide
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(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 86902514
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95638289
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea (CID 30936534) is 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea is Cc1nc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)nn1C(C)C.
What is the InChIKey of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
The InChIKey is BMEPYVGLKFDPBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13(2)24-14(3)20-17(22-24)21-18(25)19-11-15-9-10-23(12-15)16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3,(H2,19,21,22,25)/t15-/m0/s1.
What are the key properties of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea has a molecular weight of 342.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 30936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).