[1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol

C20H29N3O — CID 164634320

IUPAC[1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol
SMILESCCc1ccc(Cn2nc(C[C@@H](C)CC)nc2C2(CO)CC2)cc1
InChIInChI=1S/C20H29N3O/c1-4-15(3)12-18-21-19(20(14-24)10-11-20)23(22-18)13-17-8-6-16(5-2)7-9-17/h6-9,15,24H,4-5,10-14H2,1-3H3/t15-/m0/s1
InChIKeyWWNCLHBFFUMKNG-HNNXBMFYSA-N
MW327.47 g/mol
LogP3.50
Rot. Bonds8

About [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol

[1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol (PubChem CID 164634320) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol
PubChem CID164634320
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name[1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol
SMILESCCc1ccc(Cn2nc(C[C@@H](C)CC)nc2C2(CO)CC2)cc1
InChIInChI=1S/C20H29N3O/c1-4-15(3)12-18-21-19(20(14-24)10-11-20)23(22-18)13-17-8-6-16(5-2)7-9-17/h6-9,15,24H,4-5,10-14H2,1-3H3/t15-/m0/s1
InChIKeyWWNCLHBFFUMKNG-HNNXBMFYSA-N
XLogP3.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol?
The IUPAC name of [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol (CID 164634320) is [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol.
What is the SMILES notation for [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol?
The canonical SMILES for [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol is CCc1ccc(Cn2nc(C[C@@H](C)CC)nc2C2(CO)CC2)cc1.
What is the InChIKey of [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol?
The InChIKey is WWNCLHBFFUMKNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-4-15(3)12-18-21-19(20(14-24)10-11-20)23(22-18)13-17-8-6-16(5-2)7-9-17/h6-9,15,24H,4-5,10-14H2,1-3H3/t15-/m0/s1.
What are the key properties of [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol?
[1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol has a molecular weight of 327.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-ethylphenyl)methyl]-5-[(2S)-2-methylbutyl]-1,2,4-triazol-3-yl]cyclopropyl]methanol is sourced from PubChem (CID 164634320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).