(2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol

C16H23N3O2 — CID 97279391

IUPAC(2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1nc(CC2CC2)nc1-c1cc(C)oc1C
InChIInChI=1S/C16H23N3O2/c1-4-13(20)9-19-16(14-7-10(2)21-11(14)3)17-15(18-19)8-12-5-6-12/h7,12-13,20H,4-6,8-9H2,1-3H3/t13-/m0/s1
InChIKeyINUJWQDLXRNOTO-ZDUSSCGKSA-N
MW289.38 g/mol
LogP2.88
Rot. Bonds6

About (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol

(2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 97279391) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID97279391
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1nc(CC2CC2)nc1-c1cc(C)oc1C
InChIInChI=1S/C16H23N3O2/c1-4-13(20)9-19-16(14-7-10(2)21-11(14)3)17-15(18-19)8-12-5-6-12/h7,12-13,20H,4-6,8-9H2,1-3H3/t13-/m0/s1
InChIKeyINUJWQDLXRNOTO-ZDUSSCGKSA-N
XLogP2.88
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol (CID 97279391) is (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol is CC[C@H](O)Cn1nc(CC2CC2)nc1-c1cc(C)oc1C.
What is the InChIKey of (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is INUJWQDLXRNOTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-13(20)9-19-16(14-7-10(2)21-11(14)3)17-15(18-19)8-12-5-6-12/h7,12-13,20H,4-6,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol?
(2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 289.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(cyclopropylmethyl)-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 97279391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).