(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol

C18H22N4O2 — CID 99938099

IUPAC(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol
SMILESCC[C@@H](CO)N(Cc1cn(-c2ccccc2)nn1)Cc1ccco1
InChIInChI=1S/C18H22N4O2/c1-2-16(14-23)21(13-18-9-6-10-24-18)11-15-12-22(20-19-15)17-7-4-3-5-8-17/h3-10,12,16,23H,2,11,13-14H2,1H3/t16-/m0/s1
InChIKeySTLALTSEBNYERJ-INIZCTEOSA-N
MW326.40 g/mol
LogP2.63
Rot. Bonds8

About (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol

(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol (PubChem CID 99938099) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol
PubChem CID99938099
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol
SMILESCC[C@@H](CO)N(Cc1cn(-c2ccccc2)nn1)Cc1ccco1
InChIInChI=1S/C18H22N4O2/c1-2-16(14-23)21(13-18-9-6-10-24-18)11-15-12-22(20-19-15)17-7-4-3-5-8-17/h3-10,12,16,23H,2,11,13-14H2,1H3/t16-/m0/s1
InChIKeySTLALTSEBNYERJ-INIZCTEOSA-N
XLogP2.63
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride
CID 91646080
N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
4-[4-[[di(propan-2-yl)amino]methyl]triazol-1-yl]phenol
CID 154781974
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 50962627
(2R)-1-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95610792
(1-phenyltriazol-4-yl)methylazanium chloride
CID 82018236
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(2-methylphenyl)propanamide
CID 50964980
3-[cyclopropyl(furan-2-ylmethyl)amino]pentanoic acid
CID 63074216
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 46994383
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)pyrazine-2-carboxamide
CID 45235611
2-N,2-N-bis(furan-2-ylmethyl)propane-1,2-diamine
CID 174709691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol (CID 99938099) is (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol is CC[C@@H](CO)N(Cc1cn(-c2ccccc2)nn1)Cc1ccco1.
What is the InChIKey of (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol?
The InChIKey is STLALTSEBNYERJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-16(14-23)21(13-18-9-6-10-24-18)11-15-12-22(20-19-15)17-7-4-3-5-8-17/h3-10,12,16,23H,2,11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol?
(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol has a molecular weight of 326.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol is sourced from PubChem (CID 99938099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).