4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine

C32H35N5O4S — CID 170869875

IUPAC4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine
SMILESCc1ccc(OCc2nnc(Sc3ccc(CCCN4CCOCC4)cc3[N+](=O)[O-])n2-c2ccccc2)c2c1CCC2
InChIInChI=1S/C32H35N5O4S/c1-23-12-14-29(27-11-5-10-26(23)27)41-22-31-33-34-32(36(31)25-8-3-2-4-9-25)42-30-15-13-24(21-28(30)37(38)39)7-6-16-35-17-19-40-20-18-35/h2-4,8-9,12-15,21H,5-7,10-11,16-20,22H2,1H3
InChIKeySTZFCFTWHLAHCP-UHFFFAOYSA-N
MW585.73 g/mol
LogP5.97
Rot. Bonds11

About 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine

4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine (PubChem CID 170869875) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine
PubChem CID170869875
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC Name4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine
SMILESCc1ccc(OCc2nnc(Sc3ccc(CCCN4CCOCC4)cc3[N+](=O)[O-])n2-c2ccccc2)c2c1CCC2
InChIInChI=1S/C32H35N5O4S/c1-23-12-14-29(27-11-5-10-26(23)27)41-22-31-33-34-32(36(31)25-8-3-2-4-9-25)42-30-15-13-24(21-28(30)37(38)39)7-6-16-35-17-19-40-20-18-35/h2-4,8-9,12-15,21H,5-7,10-11,16-20,22H2,1H3
InChIKeySTZFCFTWHLAHCP-UHFFFAOYSA-N
XLogP5.97
TPSA95.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine with MolForge

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Related Compounds

2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid
CID 152771097
4-[3-(3-ethoxy-4-phenylmethoxyphenyl)propyl]morpholine
CID 170869843
4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 4967325
1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine
CID 170864632
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126223801
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 19461255
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
4-[3-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]morpholine
CID 170869436

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine?
The IUPAC name of 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine (CID 170869875) is 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine is Cc1ccc(OCc2nnc(Sc3ccc(CCCN4CCOCC4)cc3[N+](=O)[O-])n2-c2ccccc2)c2c1CCC2.
What is the InChIKey of 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine?
The InChIKey is STZFCFTWHLAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-23-12-14-29(27-11-5-10-26(23)27)41-22-31-33-34-32(36(31)25-8-3-2-4-9-25)42-30-15-13-24(21-28(30)37(38)39)7-6-16-35-17-19-40-20-18-35/h2-4,8-9,12-15,21H,5-7,10-11,16-20,22H2,1H3.
What are the key properties of 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine?
4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine has a molecular weight of 585.73 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine is sourced from PubChem (CID 170869875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).