2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile

C13H14N4OS — CID 61346502

IUPAC2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile
SMILESCc1nc(SCCOc2ccc(CC#N)cc2)n[nH]1
InChIInChI=1S/C13H14N4OS/c1-10-15-13(17-16-10)19-9-8-18-12-4-2-11(3-5-12)6-7-14/h2-5H,6,8-9H2,1H3,(H,15,16,17)
InChIKeyBBFZJKWKSAHAJO-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile

2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile (PubChem CID 61346502) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile
PubChem CID61346502
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile
SMILESCc1nc(SCCOc2ccc(CC#N)cc2)n[nH]1
InChIInChI=1S/C13H14N4OS/c1-10-15-13(17-16-10)19-9-8-18-12-4-2-11(3-5-12)6-7-14/h2-5H,6,8-9H2,1H3,(H,15,16,17)
InChIKeyBBFZJKWKSAHAJO-UHFFFAOYSA-N
XLogP2.35
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile (CID 61346502) is 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile is Cc1nc(SCCOc2ccc(CC#N)cc2)n[nH]1.
What is the InChIKey of 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile?
The InChIKey is BBFZJKWKSAHAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-10-15-13(17-16-10)19-9-8-18-12-4-2-11(3-5-12)6-7-14/h2-5H,6,8-9H2,1H3,(H,15,16,17).
What are the key properties of 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile?
2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 61346502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).