3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

C11H15N3S2 — CID 75415148

IUPAC3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCCCCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C11H15N3S2/c1-2-3-4-7-16-11-12-10(13-14-11)9-6-5-8-15-9/h5-6,8H,2-4,7H2,1H3,(H,12,13,14)
InChIKeyNLNUXKFLCRNEAH-UHFFFAOYSA-N
MW253.40 g/mol
LogP3.82
Rot. Bonds6

About 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 75415148) has the molecular formula C11H15N3S2 and a molecular weight of 253.40 g/mol. Its IUPAC name is 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID75415148
Molecular FormulaC11H15N3S2
Molecular Weight253.40 g/mol
Exact Mass253.07
IUPAC Name3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCCCCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C11H15N3S2/c1-2-3-4-7-16-11-12-10(13-14-11)9-6-5-8-15-9/h5-6,8H,2-4,7H2,1H3,(H,12,13,14)
InChIKeyNLNUXKFLCRNEAH-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
2,2,2-trifluoro-N-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]acetamide
CID 71968288
3-[(2-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857218
5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
CID 8809371
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 56808787
3-[(3-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857275
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7857274
2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135676990
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
5-thiophen-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 7857259

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (CID 75415148) is 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is CCCCCSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is NLNUXKFLCRNEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S2/c1-2-3-4-7-16-11-12-10(13-14-11)9-6-5-8-15-9/h5-6,8H,2-4,7H2,1H3,(H,12,13,14).
What are the key properties of 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 253.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 75415148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).