3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

C23H25N3S2 — CID 19719780

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3cccc4ccccc34)n2C(C)C)cs1
InChIInChI=1S/C23H25N3S2/c1-4-8-20-13-19(15-27-20)22-24-25-23(26(22)16(2)3)28-14-18-11-7-10-17-9-5-6-12-21(17)18/h5-7,9-13,15-16H,4,8,14H2,1-3H3
InChIKeyPHMVDSDTHHGXLO-UHFFFAOYSA-N
MW407.61 g/mol
LogP6.99
Rot. Bonds7

About 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719780) has the molecular formula C23H25N3S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719780
Molecular FormulaC23H25N3S2
Molecular Weight407.61 g/mol
Exact Mass407.15
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3cccc4ccccc34)n2C(C)C)cs1
InChIInChI=1S/C23H25N3S2/c1-4-8-20-13-19(15-27-20)22-24-25-23(26(22)16(2)3)28-14-18-11-7-10-17-9-5-6-12-21(17)18/h5-7,9-13,15-16H,4,8,14H2,1-3H3
InChIKeyPHMVDSDTHHGXLO-UHFFFAOYSA-N
XLogP6.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719772
2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19719894
N-(2,6-diethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719850
3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19718704
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719156
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719864
N-(3-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719854
N-(4-methoxyphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719857
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19719865
N-(3,4-dimethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719889

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719780) is 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is CCCc1cc(-c2nnc(SCc3cccc4ccccc34)n2C(C)C)cs1.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is PHMVDSDTHHGXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S2/c1-4-8-20-13-19(15-27-20)22-24-25-23(26(22)16(2)3)28-14-18-11-7-10-17-9-5-6-12-21(17)18/h5-7,9-13,15-16H,4,8,14H2,1-3H3.
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 407.61 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).