1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea

C19H27N5O — CID 124852589

IUPAC1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea
SMILESCc1ccc2c(c1)[C@@H](NC(=O)NCc1ncnn1C(C)(C)C)[C@H](C)C2
InChIInChI=1S/C19H27N5O/c1-12-6-7-14-9-13(2)17(15(14)8-12)23-18(25)20-10-16-21-11-22-24(16)19(3,4)5/h6-8,11,13,17H,9-10H2,1-5H3,(H2,20,23,25)/t13-,17+/m1/s1
InChIKeyVEDJESQDCIUSFX-DYVFJYSZSA-N
MW341.46 g/mol
LogP3.07
Rot. Bonds3

About 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea

1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 124852589) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID124852589
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea
SMILESCc1ccc2c(c1)[C@@H](NC(=O)NCc1ncnn1C(C)(C)C)[C@H](C)C2
InChIInChI=1S/C19H27N5O/c1-12-6-7-14-9-13(2)17(15(14)8-12)23-18(25)20-10-16-21-11-22-24(16)19(3,4)5/h6-8,11,13,17H,9-10H2,1-5H3,(H2,20,23,25)/t13-,17+/m1/s1
InChIKeyVEDJESQDCIUSFX-DYVFJYSZSA-N
XLogP3.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-pyridin-4-ylethyl)urea
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1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
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1-[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 124841753
4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
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N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
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(2R)-1-[[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
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(2R)-1-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propan-2-ol
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1-(2-hydroxy-2,3-dimethylbutyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
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N-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-methylsulfonylpyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea (CID 124852589) is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea is Cc1ccc2c(c1)[C@@H](NC(=O)NCc1ncnn1C(C)(C)C)[C@H](C)C2.
What is the InChIKey of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is VEDJESQDCIUSFX-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H27N5O/c1-12-6-7-14-9-13(2)17(15(14)8-12)23-18(25)20-10-16-21-11-22-24(16)19(3,4)5/h6-8,11,13,17H,9-10H2,1-5H3,(H2,20,23,25)/t13-,17+/m1/s1.
What are the key properties of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea?
1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 341.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 124852589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).