4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline

C19H20N6S — CID 9173893

IUPAC4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline
SMILESCc1cc(-c2csc(-c3ccc(N(C)C)cc3)n2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C19H20N6S/c1-12-9-16(13(2)25(12)19-20-11-21-23-19)17-10-26-18(22-17)14-5-7-15(8-6-14)24(3)4/h5-11H,1-4H3,(H,20,21,23)
InChIKeyLRTNJYYDSVQFRP-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.07
Rot. Bonds4

About 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline

4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline (PubChem CID 9173893) has the molecular formula C19H20N6S and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline
PubChem CID9173893
Molecular FormulaC19H20N6S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline
SMILESCc1cc(-c2csc(-c3ccc(N(C)C)cc3)n2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C19H20N6S/c1-12-9-16(13(2)25(12)19-20-11-21-23-19)17-10-26-18(22-17)14-5-7-15(8-6-14)24(3)4/h5-11H,1-4H3,(H,20,21,23)
InChIKeyLRTNJYYDSVQFRP-UHFFFAOYSA-N
XLogP4.07
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline (CID 9173893) is 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline is Cc1cc(-c2csc(-c3ccc(N(C)C)cc3)n2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is LRTNJYYDSVQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S/c1-12-9-16(13(2)25(12)19-20-11-21-23-19)17-10-26-18(22-17)14-5-7-15(8-6-14)24(3)4/h5-11H,1-4H3,(H,20,21,23).
What are the key properties of 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline?
4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 364.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 9173893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).