7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide

C27H19N7OS2 — CID 139225026

IUPAC7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c(Nc2ccccc2)nn2c(-c3ccccc3)nc(=S)[nH]c12
InChIInChI=1S/C27H19N7OS2/c35-25(32-27-29-20(16-37-27)17-10-4-1-5-11-17)21-22(28-19-14-8-3-9-15-19)33-34-23(18-12-6-2-7-13-18)30-26(36)31-24(21)34/h1-16H,(H,28,33)(H,31,36)(H,29,32,35)
InChIKeyZLQPEQAAUNNJKK-UHFFFAOYSA-N
MW521.63 g/mol
LogP6.57
Rot. Bonds6

About 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide

7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide (PubChem CID 139225026) has the molecular formula C27H19N7OS2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide.

Molecular Properties

Compound Name7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide
PubChem CID139225026
Molecular FormulaC27H19N7OS2
Molecular Weight521.63 g/mol
Exact Mass521.11
IUPAC Name7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c(Nc2ccccc2)nn2c(-c3ccccc3)nc(=S)[nH]c12
InChIInChI=1S/C27H19N7OS2/c35-25(32-27-29-20(16-37-27)17-10-4-1-5-11-17)21-22(28-19-14-8-3-9-15-19)33-34-23(18-12-6-2-7-13-18)30-26(36)31-24(21)34/h1-16H,(H,28,33)(H,31,36)(H,29,32,35)
InChIKeyZLQPEQAAUNNJKK-UHFFFAOYSA-N
XLogP6.57
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
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1-methyl-3-N,5-N-bis(4-phenyl-1,3-thiazol-2-yl)pyrazole-3,5-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
The IUPAC name of 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide (CID 139225026) is 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide.
What is the SMILES notation for 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
The canonical SMILES for 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)c1c(Nc2ccccc2)nn2c(-c3ccccc3)nc(=S)[nH]c12.
What is the InChIKey of 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
The InChIKey is ZLQPEQAAUNNJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7OS2/c35-25(32-27-29-20(16-37-27)17-10-4-1-5-11-17)21-22(28-19-14-8-3-9-15-19)33-34-23(18-12-6-2-7-13-18)30-26(36)31-24(21)34/h1-16H,(H,28,33)(H,31,36)(H,29,32,35).
What are the key properties of 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide is sourced from PubChem (CID 139225026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).