1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole

C21H25N7 — CID 95121745

IUPAC1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole
SMILESCC(C)C[C@@H](c1ncnn1C)n1cnc(-c2ccccc2)c1-c1nccn1C
InChIInChI=1S/C21H25N7/c1-15(2)12-17(20-23-13-25-27(20)4)28-14-24-18(16-8-6-5-7-9-16)19(28)21-22-10-11-26(21)3/h5-11,13-15,17H,12H2,1-4H3/t17-/m0/s1
InChIKeyRJEMLJCCWJUSTQ-KRWDZBQOSA-N
MW375.48 g/mol
LogP3.71
Rot. Bonds6

About 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole

1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole (PubChem CID 95121745) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole
PubChem CID95121745
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole
SMILESCC(C)C[C@@H](c1ncnn1C)n1cnc(-c2ccccc2)c1-c1nccn1C
InChIInChI=1S/C21H25N7/c1-15(2)12-17(20-23-13-25-27(20)4)28-14-24-18(16-8-6-5-7-9-16)19(28)21-22-10-11-26(21)3/h5-11,13-15,17H,12H2,1-4H3/t17-/m0/s1
InChIKeyRJEMLJCCWJUSTQ-KRWDZBQOSA-N
XLogP3.71
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-5-[5-phenyl-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]imidazol-4-yl]pyrimidine
CID 95136939
3-[(1R)-3-methyl-1-[5-(5-methyl-1H-pyrazol-3-yl)-4-phenylimidazol-1-yl]butyl]pyridine
CID 95200679
5-[3-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-phenylimidazol-4-yl]-2-ethylpyrimidine
CID 95128183
ethane;1-methyl-2-phenylimidazole
CID 142155183
4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine
CID 97143465
3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-ol
CID 130529355
5-[3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5-phenylimidazol-4-yl]-2-methyl-1,3-thiazole
CID 95125155
5-(furan-2-yl)-1-[(1R)-1-(2-methylpyrazol-3-yl)propyl]-4-phenylimidazole
CID 95123632
bis(1-methyl-2-phenylimidazole);pentane
CID 134304641
2-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]-3-hydroxypropanoic acid
CID 70709599
2-phenyl-1-propan-2-ylimidazole
CID 12997870
N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 91781933

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole (CID 95121745) is 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole is CC(C)C[C@@H](c1ncnn1C)n1cnc(-c2ccccc2)c1-c1nccn1C.
What is the InChIKey of 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole?
The InChIKey is RJEMLJCCWJUSTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N7/c1-15(2)12-17(20-23-13-25-27(20)4)28-14-24-18(16-8-6-5-7-9-16)19(28)21-22-10-11-26(21)3/h5-11,13-15,17H,12H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole?
1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole has a molecular weight of 375.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1S)-3-methyl-1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]butyl]-1,2,4-triazole is sourced from PubChem (CID 95121745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).