(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol

C17H24N4O — CID 7154510

IUPAC(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
SMILESCC(C)C[C@H](O)/C(=C/c1ccc(N(C)C)cc1)n1cncn1
InChIInChI=1S/C17H24N4O/c1-13(2)9-17(22)16(21-12-18-11-19-21)10-14-5-7-15(8-6-14)20(3)4/h5-8,10-13,17,22H,9H2,1-4H3/b16-10-/t17-/m0/s1
InChIKeyZBOFJDOCJXNNND-RNIVLKNTSA-N
MW300.41 g/mol
LogP2.75
Rot. Bonds6

About (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol

(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol (PubChem CID 7154510) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol.

Molecular Properties

Compound Name(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
PubChem CID7154510
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
SMILESCC(C)C[C@H](O)/C(=C/c1ccc(N(C)C)cc1)n1cncn1
InChIInChI=1S/C17H24N4O/c1-13(2)9-17(22)16(21-12-18-11-19-21)10-14-5-7-15(8-6-14)20(3)4/h5-8,10-13,17,22H,9H2,1-4H3/b16-10-/t17-/m0/s1
InChIKeyZBOFJDOCJXNNND-RNIVLKNTSA-N
XLogP2.75
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol?
The IUPAC name of (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol (CID 7154510) is (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol.
What is the SMILES notation for (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol?
The canonical SMILES for (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol is CC(C)C[C@H](O)/C(=C/c1ccc(N(C)C)cc1)n1cncn1.
What is the InChIKey of (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol?
The InChIKey is ZBOFJDOCJXNNND-RNIVLKNTSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13(2)9-17(22)16(21-12-18-11-19-21)10-14-5-7-15(8-6-14)20(3)4/h5-8,10-13,17,22H,9H2,1-4H3/b16-10-/t17-/m0/s1.
What are the key properties of (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol?
(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol has a molecular weight of 300.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol is sourced from PubChem (CID 7154510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).