4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C28H32N4O3S — CID 136931589

IUPAC4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESC=C1/C=C\C(n2c(SCc3cccnc3)nnc2-c2cc(C(C)C)c(O)cc2O)=C/CCC(OC)C1
InChIInChI=1S/C28H32N4O3S/c1-18(2)23-14-24(26(34)15-25(23)33)27-30-31-28(36-17-20-7-6-12-29-16-20)32(27)21-8-5-9-22(35-4)13-19(3)10-11-21/h6-8,10-12,14-16,18,22,33-34H,3,5,9,13,17H2,1-2,4H3/b11-10-,21-8+
InChIKeyLFSHOBWPQVKSQI-PRYFCEAWSA-N
MW504.66 g/mol
LogP6.32
Rot. Bonds7

About 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 136931589) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID136931589
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESC=C1/C=C\C(n2c(SCc3cccnc3)nnc2-c2cc(C(C)C)c(O)cc2O)=C/CCC(OC)C1
InChIInChI=1S/C28H32N4O3S/c1-18(2)23-14-24(26(34)15-25(23)33)27-30-31-28(36-17-20-7-6-12-29-16-20)32(27)21-8-5-9-22(35-4)13-19(3)10-11-21/h6-8,10-12,14-16,18,22,33-34H,3,5,9,13,17H2,1-2,4H3/b11-10-,21-8+
InChIKeyLFSHOBWPQVKSQI-PRYFCEAWSA-N
XLogP6.32
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane
CID 143733718
4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 136931610
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 23969470
3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 52566711
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609
4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid
CID 137003901
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35193472
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 98436682

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 136931589) is 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is C=C1/C=C\C(n2c(SCc3cccnc3)nnc2-c2cc(C(C)C)c(O)cc2O)=C/CCC(OC)C1.
What is the InChIKey of 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is LFSHOBWPQVKSQI-PRYFCEAWSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-18(2)23-14-24(26(34)15-25(23)33)27-30-31-28(36-17-20-7-6-12-29-16-20)32(27)21-8-5-9-22(35-4)13-19(3)10-11-21/h6-8,10-12,14-16,18,22,33-34H,3,5,9,13,17H2,1-2,4H3/b11-10-,21-8+.
What are the key properties of 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 504.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,8Z)-5-methoxy-7-methylidenecyclonona-1,8-dien-1-yl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 136931589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).