(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

C15H18N6O — CID 129485616

IUPAC(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCn1c(CN2CC[C@@](O)(c3cn[nH]n3)C2)nc2ccccc21
InChIInChI=1S/C15H18N6O/c1-20-12-5-3-2-4-11(12)17-14(20)9-21-7-6-15(22,10-21)13-8-16-19-18-13/h2-5,8,22H,6-7,9-10H2,1H3,(H,16,18,19)/t15-/m0/s1
InChIKeyINBRASPFHPQSTP-HNNXBMFYSA-N
MW298.35 g/mol
LogP0.78
Rot. Bonds3

About (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (PubChem CID 129485616) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
PubChem CID129485616
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCn1c(CN2CC[C@@](O)(c3cn[nH]n3)C2)nc2ccccc21
InChIInChI=1S/C15H18N6O/c1-20-12-5-3-2-4-11(12)17-14(20)9-21-7-6-15(22,10-21)13-8-16-19-18-13/h2-5,8,22H,6-7,9-10H2,1H3,(H,16,18,19)/t15-/m0/s1
InChIKeyINBRASPFHPQSTP-HNNXBMFYSA-N
XLogP0.78
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 128978600
1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 167834795
2-[(1-methylbenzimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 56717836
(3R)-1-[(4-phenylphenyl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129484764
2-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-1-methylbenzimidazole
CID 120908401
2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128981204
1-[(1-methylbenzimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 24815354
1-[2-(4-methoxyphenyl)ethyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 154756940
3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128980985
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile
CID 154754175
[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 42197449

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (CID 129485616) is (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is Cn1c(CN2CC[C@@](O)(c3cn[nH]n3)C2)nc2ccccc21.
What is the InChIKey of (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The InChIKey is INBRASPFHPQSTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-20-12-5-3-2-4-11(12)17-14(20)9-21-7-6-15(22,10-21)13-8-16-19-18-13/h2-5,8,22H,6-7,9-10H2,1H3,(H,16,18,19)/t15-/m0/s1.
What are the key properties of (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol has a molecular weight of 298.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129485616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).