3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea

C15H25N7O2 — CID 125437887

IUPAC3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
SMILESCOCCCn1cnnc1[C@H](C)NC(=O)N(C)Cc1ncc(C)[nH]1
InChIInChI=1S/C15H25N7O2/c1-11-8-16-13(18-11)9-21(3)15(23)19-12(2)14-20-17-10-22(14)6-5-7-24-4/h8,10,12H,5-7,9H2,1-4H3,(H,16,18)(H,19,23)/t12-/m0/s1
InChIKeyHJIOJMPUZIHBAJ-LBPRGKRZSA-N
MW335.41 g/mol
LogP1.25
Rot. Bonds8

About 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea

3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea (PubChem CID 125437887) has the molecular formula C15H25N7O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
PubChem CID125437887
Molecular FormulaC15H25N7O2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC Name3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
SMILESCOCCCn1cnnc1[C@H](C)NC(=O)N(C)Cc1ncc(C)[nH]1
InChIInChI=1S/C15H25N7O2/c1-11-8-16-13(18-11)9-21(3)15(23)19-12(2)14-20-17-10-22(14)6-5-7-24-4/h8,10,12H,5-7,9H2,1-4H3,(H,16,18)(H,19,23)/t12-/m0/s1
InChIKeyHJIOJMPUZIHBAJ-LBPRGKRZSA-N
XLogP1.25
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 121496352
N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 97454387
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
CID 122562432
4,4-difluoro-N-[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]piperidine-1-carboxamide
CID 125436477
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 122565794
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 122568022
N-[3-[[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]carbamoylamino]-4-methylphenyl]acetamide
CID 97433614
1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 97444438
N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 118794327
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-5-pyridin-2-ylpyrazolidine-3-carboxamide
CID 134127942
1-cyclopropyl-N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172665681
3-fluoro-N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 77086569

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
The IUPAC name of 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea (CID 125437887) is 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea.
What is the SMILES notation for 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
The canonical SMILES for 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea is COCCCn1cnnc1[C@H](C)NC(=O)N(C)Cc1ncc(C)[nH]1.
What is the InChIKey of 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
The InChIKey is HJIOJMPUZIHBAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N7O2/c1-11-8-16-13(18-11)9-21(3)15(23)19-12(2)14-20-17-10-22(14)6-5-7-24-4/h8,10,12H,5-7,9H2,1-4H3,(H,16,18)(H,19,23)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea has a molecular weight of 335.41 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea is sourced from PubChem (CID 125437887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).