2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile

C17H21ClN4S2 — CID 20514028

IUPAC2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile
SMILESCCCCC(C#N)(Cn1ncnc1Cl)c1ccc(SC)cc1SC
InChIInChI=1S/C17H21ClN4S2/c1-4-5-8-17(10-19,11-22-16(18)20-12-21-22)14-7-6-13(23-2)9-15(14)24-3/h6-7,9,12H,4-5,8,11H2,1-3H3
InChIKeyIBIGIHWHRLCFSK-UHFFFAOYSA-N
MW380.97 g/mol
LogP5.03
Rot. Bonds8

About 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile

2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile (PubChem CID 20514028) has the molecular formula C17H21ClN4S2 and a molecular weight of 380.97 g/mol. Its IUPAC name is 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile.

Molecular Properties

Compound Name2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile
PubChem CID20514028
Molecular FormulaC17H21ClN4S2
Molecular Weight380.97 g/mol
Exact Mass380.09
IUPAC Name2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile
SMILESCCCCC(C#N)(Cn1ncnc1Cl)c1ccc(SC)cc1SC
InChIInChI=1S/C17H21ClN4S2/c1-4-5-8-17(10-19,11-22-16(18)20-12-21-22)14-7-6-13(23-2)9-15(14)24-3/h6-7,9,12H,4-5,8,11H2,1-3H3
InChIKeyIBIGIHWHRLCFSK-UHFFFAOYSA-N
XLogP5.03
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.97
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile?
The IUPAC name of 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile (CID 20514028) is 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile.
What is the SMILES notation for 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile?
The canonical SMILES for 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile is CCCCC(C#N)(Cn1ncnc1Cl)c1ccc(SC)cc1SC.
What is the InChIKey of 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile?
The InChIKey is IBIGIHWHRLCFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4S2/c1-4-5-8-17(10-19,11-22-16(18)20-12-21-22)14-7-6-13(23-2)9-15(14)24-3/h6-7,9,12H,4-5,8,11H2,1-3H3.
What are the key properties of 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile?
2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile has a molecular weight of 380.97 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile is sourced from PubChem (CID 20514028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).