N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline

C21H18F7N7S — CID 58621634

IUPACN,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
SMILESCCN(CC)c1ccc(/N=C2/C(C(F)(C(F)(F)F)C(F)(F)F)=Nn3nc(-c4nccs4)nc32)c(C)c1
InChIInChI=1S/C21H18F7N7S/c1-4-34(5-2)12-6-7-13(11(3)10-12)30-14-15(19(22,20(23,24)25)21(26,27)28)32-35-17(14)31-16(33-35)18-29-8-9-36-18/h6-10H,4-5H2,1-3H3/b30-14-
InChIKeyXZUQCEUKZQTLKN-CPDSRJINSA-N
MW533.48 g/mol
LogP5.73
Rot. Bonds6

About N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline

N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline (PubChem CID 58621634) has the molecular formula C21H18F7N7S and a molecular weight of 533.48 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
PubChem CID58621634
Molecular FormulaC21H18F7N7S
Molecular Weight533.48 g/mol
Exact Mass533.12
IUPAC NameN,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
SMILESCCN(CC)c1ccc(/N=C2/C(C(F)(C(F)(F)F)C(F)(F)F)=Nn3nc(-c4nccs4)nc32)c(C)c1
InChIInChI=1S/C21H18F7N7S/c1-4-34(5-2)12-6-7-13(11(3)10-12)30-14-15(19(22,20(23,24)25)21(26,27)28)32-35-17(14)31-16(33-35)18-29-8-9-36-18/h6-10H,4-5H2,1-3H3/b30-14-
InChIKeyXZUQCEUKZQTLKN-CPDSRJINSA-N
XLogP5.73
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
The IUPAC name of N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline (CID 58621634) is N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline.
What is the SMILES notation for N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
The canonical SMILES for N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline is CCN(CC)c1ccc(/N=C2/C(C(F)(C(F)(F)F)C(F)(F)F)=Nn3nc(-c4nccs4)nc32)c(C)c1.
What is the InChIKey of N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
The InChIKey is XZUQCEUKZQTLKN-CPDSRJINSA-N. The full InChI is InChI=1S/C21H18F7N7S/c1-4-34(5-2)12-6-7-13(11(3)10-12)30-14-15(19(22,20(23,24)25)21(26,27)28)32-35-17(14)31-16(33-35)18-29-8-9-36-18/h6-10H,4-5H2,1-3H3/b30-14-.
What are the key properties of N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline has a molecular weight of 533.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline is sourced from PubChem (CID 58621634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).