2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

C19H19N5OS2 — CID 2330711

IUPAC2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1
InChIInChI=1S/C19H19N5OS2/c1-13-14(2)27-18(26-13)16(12-20)17-21-22-19(23-8-10-25-11-9-23)24(17)15-6-4-3-5-7-15/h3-7H,8-11H2,1-2H3
InChIKeyCMMQTVVASVUKLY-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.03
Rot. Bonds3

About 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 2330711) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID2330711
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1
InChIInChI=1S/C19H19N5OS2/c1-13-14(2)27-18(26-13)16(12-20)17-21-22-19(23-8-10-25-11-9-23)24(17)15-6-4-3-5-7-15/h3-7H,8-11H2,1-2H3
InChIKeyCMMQTVVASVUKLY-UHFFFAOYSA-N
XLogP4.03
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 2330711) is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is CC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1.
What is the InChIKey of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is CMMQTVVASVUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-13-14(2)27-18(26-13)16(12-20)17-21-22-19(23-8-10-25-11-9-23)24(17)15-6-4-3-5-7-15/h3-7H,8-11H2,1-2H3.
What are the key properties of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 397.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 2330711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).