1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine

C29H27N5O2S2 — CID 170864632

IUPAC1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2nnc(CSCc3cccc4ccccc34)n2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27N5O2S2/c1-20(30)16-21-14-15-27(26(17-21)34(35)36)38-29-32-31-28(33(29)24-11-3-2-4-12-24)19-37-18-23-10-7-9-22-8-5-6-13-25(22)23/h2-15,17,20H,16,18-19,30H2,1H3
InChIKeySNLJGXVZOPITEV-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.80
Rot. Bonds10

About 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine

1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine (PubChem CID 170864632) has the molecular formula C29H27N5O2S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine
PubChem CID170864632
Molecular FormulaC29H27N5O2S2
Molecular Weight541.70 g/mol
Exact Mass541.16
IUPAC Name1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2nnc(CSCc3cccc4ccccc34)n2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27N5O2S2/c1-20(30)16-21-14-15-27(26(17-21)34(35)36)38-29-32-31-28(33(29)24-11-3-2-4-12-24)19-37-18-23-10-7-9-22-8-5-6-13-25(22)23/h2-15,17,20H,16,18-19,30H2,1H3
InChIKeySNLJGXVZOPITEV-UHFFFAOYSA-N
XLogP6.80
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine
CID 124529992
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
CID 14066214
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
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
5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124530222
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
CID 4574380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine?
The IUPAC name of 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine (CID 170864632) is 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine?
The canonical SMILES for 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine is CC(N)Cc1ccc(Sc2nnc(CSCc3cccc4ccccc34)n2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine?
The InChIKey is SNLJGXVZOPITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S2/c1-20(30)16-21-14-15-27(26(17-21)34(35)36)38-29-32-31-28(33(29)24-11-3-2-4-12-24)19-37-18-23-10-7-9-22-8-5-6-13-25(22)23/h2-15,17,20H,16,18-19,30H2,1H3.
What are the key properties of 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine?
1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine has a molecular weight of 541.70 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine is sourced from PubChem (CID 170864632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).